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+ 171:sc= 0 (180deg=-0.0834) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 3.466 0.621 -0.400 1.00 0.00 N ATOM 231 CA TRP X 14 4.407 -0.202 0.352 1.00 0.00 C ATOM 232 C TRP X 14 5.597 -0.617 -0.503 1.00 0.00 C ATOM 233 O TRP X 14 6.742 -0.540 -0.062 1.00 0.00 O ATOM 234 CB TRP X 14 3.710 -1.445 0.899 1.00 0.00 C ATOM 235 CG TRP X 14 2.627 -1.128 1.880 1.00 0.00 C ATOM 236 CD1 TRP X 14 2.788 -0.652 3.146 1.00 0.00 C ATOM 237 CD2 TRP X 14 1.215 -1.272 1.680 1.00 0.00 C ATOM 238 NE1 TRP X 14 1.566 -0.484 3.746 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.583 -0.857 2.867 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.423 -1.709 0.616 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -0.802 -0.867 3.019 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.952 -1.714 0.765 1.00 0.00 C ATOM 243 CH2 TRP X 14 -1.552 -1.297 1.959 1.00 0.00 C ATOM 0 HA TRP X 14 4.777 0.401 1.181 1.00 0.00 H new ATOM 0 HB2 TRP X 14 3.286 -2.011 0.069 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.449 -2.087 1.378 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.739 -0.438 3.610 1.00 0.00 H new ATOM 0 HE1 TRP X 14 1.414 -0.138 4.693 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.877 -2.037 -0.307 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -1.266 -0.547 3.940 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -1.573 -2.045 -0.054 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.628 -1.315 2.045 1.00 0.00 H new ATOM 254 N LYS X 15 5.323 -1.027 -1.736 1.00 0.00 N ATOM 255 CA LYS X 15 6.372 -1.515 -2.624 1.00 0.00 C ATOM 256 C LYS X 15 7.265 -0.369 -3.086 1.00 0.00 C ATOM 257 O LYS X 15 8.421 -0.568 -3.450 1.00 0.00 O ATOM 258 CB LYS X 15 5.760 -2.233 -3.829 1.00 0.00 C ATOM 259 CG LYS X 15 4.793 -3.346 -3.449 1.00 0.00 C ATOM 260 CD LYS X 15 5.459 -4.438 -2.621 1.00 0.00 C ATOM 261 CE LYS X 15 4.445 -5.484 -2.187 1.00 0.00 C ATOM 262 NZ LYS X 15 5.066 -6.593 -1.415 1.00 0.00 N ATOM 0 H LYS X 15 4.388 -1.031 -2.143 1.00 0.00 H new ATOM 0 HA LYS X 15 6.986 -2.225 -2.070 1.00 0.00 H new ATOM 0 HB2 LYS X 15 5.237 -1.504 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.562 -2.652 -4.438 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.961 -2.924 -2.886 1.00 0.00 H new ATOM 0 HG3 LYS X 15 4.375 -3.785 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS X 15 6.249 -4.911 -3.204 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.931 -3.997 -1.743 1.00 0.00 H new ATOM 0 HE2 LYS X 15 3.675 -5.009 -1.579 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.949 -5.892 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.333 -7.279 -1.143 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 5.782 -7.066 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 5.517 -6.210 -0.560 1.00 0.00 H new ATOM 276 N ALA X 16 6.727 0.837 -3.052 1.00 0.00 N ATOM 277 CA ALA X 16 7.481 2.006 -3.458 1.00 0.00 C ATOM 278 C ALA X 16 8.358 2.516 -2.320 1.00 0.00 C ATOM 279 O ALA X 16 9.528 2.833 -2.522 1.00 0.00 O ATOM 280 CB ALA X 16 6.538 3.099 -3.936 1.00 0.00 C ATOM 0 H ALA X 16 5.773 1.031 -2.748 1.00 0.00 H new ATOM 0 HA ALA X 16 8.135 1.721 -4.282 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.116 3.972 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA X 16 5.960 2.735 -4.785 1.00 0.00 H new ATOM 0 HB3 ALA X 16 5.861 3.375 -3.128 1.00 0.00 H new ATOM 286 N LEU X 17 7.794 2.564 -1.122 1.00 0.00 N ATOM 287 CA LEU X 17 8.482 3.142 0.025 1.00 0.00 C ATOM 288 C LEU X 17 9.456 2.153 0.667 1.00 0.00 C ATOM 289 O LEU X 17 10.639 2.454 0.829 1.00 0.00 O ATOM 290 CB LEU X 17 7.463 3.609 1.069 1.00 0.00 C ATOM 291 CG LEU X 17 6.446 4.646 0.576 1.00 0.00 C ATOM 292 CD1 LEU X 17 5.487 5.018 1.694 1.00 0.00 C ATOM 293 CD2 LEU X 17 7.153 5.884 0.045 1.00 0.00 C ATOM 0 H LEU X 17 6.860 2.209 -0.918 1.00 0.00 H new ATOM 0 HA LEU X 17 9.059 3.993 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.920 2.739 1.437 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.003 4.029 1.917 1.00 0.00 H new ATOM 0 HG LEU X 17 5.874 4.205 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU X 17 4.771 5.755 1.329 1.00 0.00 H new ATOM 0 HD12 LEU X 17 4.954 4.128 2.027 1.00 0.00 H new ATOM 0 HD13 LEU X 17 6.047 5.439 2.529 1.00 0.00 H new ATOM 0 HD21 LEU X 17 6.413 6.606 -0.299 1.00 0.00 H new ATOM 0 HD22 LEU X 17 7.752 6.329 0.839 1.00 0.00 H new ATOM 0 HD23 LEU X 17 7.801 5.605 -0.786 1.00 0.00 H new ATOM 305 N ALA X 18 8.959 0.970 1.014 1.00 0.00 N ATOM 306 CA ALA X 18 9.741 0.001 1.782 1.00 0.00 C ATOM 307 C ALA X 18 10.957 -0.491 1.004 1.00 0.00 C ATOM 308 O ALA X 18 12.037 -0.669 1.569 1.00 0.00 O ATOM 309 CB ALA X 18 8.872 -1.175 2.195 1.00 0.00 C ATOM 0 H ALA X 18 8.018 0.657 0.776 1.00 0.00 H new ATOM 0 HA ALA X 18 10.103 0.509 2.676 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.469 -1.886 2.765 1.00 0.00 H new ATOM 0 HB2 ALA X 18 8.046 -0.819 2.811 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.476 -1.665 1.305 1.00 0.00 H new ATOM 315 N LEU X 19 10.785 -0.688 -0.295 1.00 0.00 N ATOM 316 CA LEU X 19 11.860 -1.202 -1.132 1.00 0.00 C ATOM 317 C LEU X 19 12.922 -0.136 -1.380 1.00 0.00 C ATOM 318 O LEU X 19 13.998 -0.433 -1.887 1.00 0.00 O ATOM 319 CB LEU X 19 11.315 -1.736 -2.463 1.00 0.00 C ATOM 320 CG LEU X 19 10.679 -3.133 -2.411 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.666 -4.144 -1.850 1.00 0.00 C ATOM 322 CD2 LEU X 19 9.398 -3.129 -1.586 1.00 0.00 C ATOM 0 H LEU X 19 9.914 -0.500 -0.791 1.00 0.00 H new ATOM 0 HA LEU X 19 12.327 -2.029 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.572 -1.033 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.130 -1.755 -3.187 1.00 0.00 H new ATOM 0 HG LEU X 19 10.420 -3.420 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU X 19 11.200 -5.129 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.551 -4.180 -2.486 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.956 -3.849 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU X 19 8.973 -4.133 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU X 19 9.622 -2.813 -0.567 1.00 0.00 H new ATOM 0 HD23 LEU X 19 8.681 -2.439 -2.031 1.00 0.00 H new ATOM 334 N LYS X 20 12.619 1.107 -1.024 1.00 0.00 N ATOM 335 CA LYS X 20 13.612 2.174 -1.100 1.00 0.00 C ATOM 336 C LYS X 20 14.248 2.400 0.261 1.00 0.00 C ATOM 337 O LYS X 20 15.408 2.795 0.357 1.00 0.00 O ATOM 338 CB LYS X 20 12.999 3.473 -1.629 1.00 0.00 C ATOM 339 CG LYS X 20 12.625 3.401 -3.101 1.00 0.00 C ATOM 340 CD LYS X 20 13.801 2.936 -3.950 1.00 0.00 C ATOM 341 CE LYS X 20 13.447 2.881 -5.427 1.00 0.00 C ATOM 342 NZ LYS X 20 13.210 4.233 -5.992 1.00 0.00 N ATOM 0 H LYS X 20 11.703 1.400 -0.683 1.00 0.00 H new ATOM 0 HA LYS X 20 14.385 1.863 -1.803 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.110 3.712 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.707 4.289 -1.480 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.786 2.717 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.293 4.382 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS X 20 14.644 3.611 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS X 20 14.122 1.949 -3.617 1.00 0.00 H new ATOM 0 HE2 LYS X 20 14.254 2.395 -5.975 1.00 0.00 H new ATOM 0 HE3 LYS X 20 12.555 2.269 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 13.122 4.167 -7.026 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 12.333 4.626 -5.595 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.008 4.855 -5.751 1.00 0.00 H new ATOM 356 N LEU X 21 13.485 2.138 1.312 1.00 0.00 N ATOM 357 CA LEU X 21 14.001 2.220 2.669 1.00 0.00 C ATOM 358 C LEU X 21 15.070 1.156 2.889 1.00 0.00 C ATOM 359 O LEU X 21 16.226 1.468 3.176 1.00 0.00 O ATOM 360 CB LEU X 21 12.869 2.047 3.686 1.00 0.00 C ATOM 361 CG LEU X 21 11.802 3.145 3.678 1.00 0.00 C ATOM 362 CD1 LEU X 21 10.684 2.799 4.649 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.416 4.491 4.037 1.00 0.00 C ATOM 0 H LEU X 21 12.504 1.866 1.250 1.00 0.00 H new ATOM 0 HA LEU X 21 14.447 3.205 2.811 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.382 1.090 3.502 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.305 1.996 4.684 1.00 0.00 H new ATOM 0 HG LEU X 21 11.385 3.214 2.673 1.00 0.00 H new ATOM 0 HD11 LEU X 21 9.932 3.588 4.634 1.00 0.00 H new ATOM 0 HD12 LEU X 21 10.226 1.855 4.355 1.00 0.00 H new ATOM 0 HD13 LEU X 21 11.092 2.706 5.655 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.642 5.258 4.026 1.00 0.00 H new ATOM 0 HD22 LEU X 21 12.858 4.436 5.032 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.188 4.744 3.311 1.00 0.00 H new ATOM 375 N LYS X 22 14.689 -0.099 2.723 1.00 0.00 N ATOM 376 CA LYS X 22 15.620 -1.196 2.928 1.00 0.00 C ATOM 377 C LYS X 22 16.451 -1.444 1.677 1.00 0.00 C ATOM 378 O LYS X 22 17.496 -2.085 1.736 1.00 0.00 O ATOM 379 CB LYS X 22 14.875 -2.471 3.316 1.00 0.00 C ATOM 380 CG LYS X 22 14.045 -2.335 4.580 1.00 0.00 C ATOM 381 CD LYS X 22 13.503 -3.682 5.019 1.00 0.00 C ATOM 382 CE LYS X 22 12.576 -3.545 6.211 1.00 0.00 C ATOM 383 NZ LYS X 22 12.146 -4.868 6.724 1.00 0.00 N ATOM 0 H LYS X 22 13.748 -0.383 2.449 1.00 0.00 H new ATOM 0 HA LYS X 22 16.289 -0.917 3.742 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.222 -2.764 2.494 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.597 -3.276 3.452 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.655 -1.907 5.376 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.219 -1.646 4.405 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.967 -4.147 4.192 1.00 0.00 H new ATOM 0 HD3 LYS X 22 14.331 -4.343 5.275 1.00 0.00 H new ATOM 0 HE2 LYS X 22 13.081 -2.994 7.004 1.00 0.00 H new ATOM 0 HE3 LYS X 22 11.700 -2.963 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 11.513 -4.736 7.539 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.642 -5.384 5.975 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 12.981 -5.414 7.019 1.00 0.00 H new