USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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+ -168:sc= 0 (180deg=-0.128) 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 Single : X 23 LYS NZ :NH3+ 165:sc= -0.018 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -2.387 0.000 -1.727 1.00 0.00 N ATOM 231 CA TRP X 14 -3.199 -1.064 -2.288 1.00 0.00 C ATOM 232 C TRP X 14 -4.135 -1.636 -1.230 1.00 0.00 C ATOM 233 O TRP X 14 -5.353 -1.612 -1.393 1.00 0.00 O ATOM 234 CB TRP X 14 -2.310 -2.179 -2.857 1.00 0.00 C ATOM 235 CG TRP X 14 -3.082 -3.329 -3.439 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.503 -4.452 -2.783 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.524 -3.470 -4.793 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.178 -5.278 -3.646 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.205 -4.696 -4.883 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.412 -2.677 -5.935 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.772 -5.150 -6.072 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.975 -3.127 -7.115 1.00 0.00 C ATOM 243 CH2 TRP X 14 -4.646 -4.352 -7.174 1.00 0.00 C ATOM 0 HA TRP X 14 -3.797 -0.644 -3.097 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.664 -1.759 -3.628 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.660 -2.553 -2.066 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.330 -4.659 -1.737 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.592 -6.178 -3.404 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.895 -1.729 -5.898 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -5.291 -6.096 -6.121 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -3.895 -2.522 -8.006 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -5.074 -4.675 -8.111 1.00 0.00 H new ATOM 254 N LYS X 15 -3.553 -2.120 -0.134 1.00 0.00 N ATOM 255 CA LYS X 15 -4.300 -2.873 0.876 1.00 0.00 C ATOM 256 C LYS X 15 -5.458 -2.076 1.469 1.00 0.00 C ATOM 257 O LYS X 15 -6.560 -2.600 1.627 1.00 0.00 O ATOM 258 CB LYS X 15 -3.377 -3.320 2.013 1.00 0.00 C ATOM 259 CG LYS X 15 -2.179 -4.140 1.565 1.00 0.00 C ATOM 260 CD LYS X 15 -2.585 -5.340 0.723 1.00 0.00 C ATOM 261 CE LYS X 15 -1.410 -6.278 0.499 1.00 0.00 C ATOM 262 NZ LYS X 15 -0.217 -5.570 -0.037 1.00 0.00 N ATOM 0 H LYS X 15 -2.562 -2.004 0.079 1.00 0.00 H new ATOM 0 HA LYS X 15 -4.712 -3.741 0.361 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.020 -2.437 2.543 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -3.957 -3.906 2.726 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.503 -3.507 0.990 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -1.628 -4.483 2.441 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.394 -5.878 1.218 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.970 -4.999 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.150 -6.762 1.440 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.704 -7.066 -0.194 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 0.483 -6.267 -0.363 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -0.501 -4.965 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.203 -4.982 0.711 1.00 0.00 H new ATOM 276 N ALA X 16 -5.216 -0.818 1.797 1.00 0.00 N ATOM 277 CA ALA X 16 -6.214 -0.027 2.497 1.00 0.00 C ATOM 278 C ALA X 16 -6.295 1.388 1.947 1.00 0.00 C ATOM 279 O ALA X 16 -6.254 2.366 2.696 1.00 0.00 O ATOM 280 CB ALA X 16 -5.915 -0.014 3.988 1.00 0.00 C ATOM 0 H ALA X 16 -4.346 -0.326 1.592 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.188 -0.490 2.336 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.668 0.581 4.505 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.933 -1.034 4.372 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.930 0.420 4.158 1.00 0.00 H new ATOM 286 N LEU X 17 -6.409 1.494 0.636 1.00 0.00 N ATOM 287 CA LEU X 17 -6.617 2.780 0.006 1.00 0.00 C ATOM 288 C LEU X 17 -8.028 2.831 -0.556 1.00 0.00 C ATOM 289 O LEU X 17 -8.936 3.391 0.059 1.00 0.00 O ATOM 290 CB LEU X 17 -5.587 3.021 -1.099 1.00 0.00 C ATOM 291 CG LEU X 17 -5.642 4.407 -1.743 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.310 5.487 -0.723 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.693 4.481 -2.930 1.00 0.00 C ATOM 0 H LEU X 17 -6.361 0.706 -0.010 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.491 3.568 0.748 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.590 2.869 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.728 2.270 -1.876 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.657 4.578 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.355 6.465 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.030 5.449 0.094 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.307 5.321 -0.330 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.745 5.474 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.674 4.287 -2.594 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.979 3.735 -3.671 1.00 0.00 H new ATOM 305 N ALA X 18 -8.221 2.181 -1.695 1.00 0.00 N ATOM 306 CA ALA X 18 -9.525 2.134 -2.324 1.00 0.00 C ATOM 307 C ALA X 18 -10.450 1.187 -1.572 1.00 0.00 C ATOM 308 O ALA X 18 -11.667 1.324 -1.629 1.00 0.00 O ATOM 309 CB ALA X 18 -9.402 1.716 -3.783 1.00 0.00 C ATOM 0 H ALA X 18 -7.489 1.680 -2.199 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.957 3.134 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -10.392 1.687 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -8.779 2.434 -4.316 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.947 0.727 -3.841 1.00 0.00 H new ATOM 315 N LEU X 19 -9.867 0.249 -0.832 1.00 0.00 N ATOM 316 CA LEU X 19 -10.649 -0.747 -0.104 1.00 0.00 C ATOM 317 C LEU X 19 -11.261 -0.146 1.158 1.00 0.00 C ATOM 318 O LEU X 19 -12.060 -0.785 1.839 1.00 0.00 O ATOM 319 CB LEU X 19 -9.788 -1.965 0.255 1.00 0.00 C ATOM 320 CG LEU X 19 -9.451 -2.915 -0.907 1.00 0.00 C ATOM 321 CD1 LEU X 19 -10.717 -3.343 -1.634 1.00 0.00 C ATOM 322 CD2 LEU X 19 -8.465 -2.275 -1.877 1.00 0.00 C ATOM 0 H LEU X 19 -8.857 0.157 -0.720 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.457 -1.075 -0.758 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.854 -1.610 0.691 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -10.304 -2.535 1.027 1.00 0.00 H new ATOM 0 HG LEU X 19 -8.977 -3.802 -0.486 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -10.457 -4.015 -2.452 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.380 -3.858 -0.938 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -11.222 -2.464 -2.033 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.247 -2.971 -2.687 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.899 -1.364 -2.289 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -7.543 -2.031 -1.350 1.00 0.00 H new ATOM 334 N LYS X 20 -10.879 1.082 1.473 1.00 0.00 N ATOM 335 CA LYS X 20 -11.445 1.773 2.619 1.00 0.00 C ATOM 336 C LYS X 20 -12.440 2.839 2.172 1.00 0.00 C ATOM 337 O LYS X 20 -13.468 3.049 2.811 1.00 0.00 O ATOM 338 CB LYS X 20 -10.341 2.402 3.476 1.00 0.00 C ATOM 339 CG LYS X 20 -9.482 1.379 4.206 1.00 0.00 C ATOM 340 CD LYS X 20 -10.328 0.471 5.086 1.00 0.00 C ATOM 341 CE LYS X 20 -9.476 -0.542 5.834 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.312 -1.495 6.610 1.00 0.00 N ATOM 0 H LYS X 20 -10.183 1.617 0.954 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.975 1.038 3.225 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.702 3.013 2.839 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.796 3.071 4.207 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -8.934 0.778 3.481 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -8.741 1.894 4.818 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -10.887 1.075 5.801 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.060 -0.053 4.471 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -8.859 -1.093 5.125 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -8.797 -0.020 6.509 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -9.697 -2.171 7.107 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.883 -0.971 7.304 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -10.942 -2.011 5.963 1.00 0.00 H new ATOM 356 N LEU X 21 -12.133 3.505 1.067 1.00 0.00 N ATOM 357 CA LEU X 21 -12.998 4.563 0.560 1.00 0.00 C ATOM 358 C LEU X 21 -14.106 3.995 -0.322 1.00 0.00 C ATOM 359 O LEU X 21 -15.234 4.485 -0.310 1.00 0.00 O ATOM 360 CB LEU X 21 -12.193 5.611 -0.216 1.00 0.00 C ATOM 361 CG LEU X 21 -11.462 6.658 0.640 1.00 0.00 C ATOM 362 CD1 LEU X 21 -10.345 6.029 1.459 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.915 7.775 -0.240 1.00 0.00 C ATOM 0 H LEU X 21 -11.298 3.334 0.507 1.00 0.00 H new ATOM 0 HA LEU X 21 -13.457 5.048 1.422 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -11.457 5.094 -0.832 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -12.868 6.131 -0.895 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.185 7.081 1.338 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -9.850 6.799 2.052 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -10.763 5.272 2.123 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.620 5.565 0.790 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.400 8.508 0.381 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -10.215 7.358 -0.964 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.737 8.259 -0.767 1.00 0.00 H new ATOM 375 N LYS X 22 -13.785 2.957 -1.082 1.00 0.00 N ATOM 376 CA LYS X 22 -14.758 2.335 -1.976 1.00 0.00 C ATOM 377 C LYS X 22 -15.216 1.005 -1.389 1.00 0.00 C ATOM 378 O LYS X 22 -15.905 0.225 -2.049 1.00 0.00 O ATOM 379 CB LYS X 22 -14.152 2.110 -3.369 1.00 0.00 C ATOM 380 CG LYS X 22 -13.321 3.278 -3.882 1.00 0.00 C ATOM 381 CD LYS X 22 -14.131 4.561 -3.977 1.00 0.00 C ATOM 382 CE LYS X 22 -13.245 5.741 -4.350 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.001 7.017 -4.385 1.00 0.00 N ATOM 0 H LYS X 22 -12.860 2.527 -1.099 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.614 3.003 -2.077 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.527 1.218 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.958 1.913 -4.076 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -12.470 3.436 -3.219 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.918 3.031 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -14.918 4.444 -4.722 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -14.621 4.757 -3.023 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -12.429 5.823 -3.631 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -12.793 5.561 -5.326 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -13.359 7.794 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -14.764 6.949 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -14.411 7.204 -3.448 1.00 0.00 H new ATOM 397 N LYS X 23 -14.821 0.772 -0.135 1.00 0.00 N ATOM 398 CA LYS X 23 -15.119 -0.467 0.588 1.00 0.00 C ATOM 399 C LYS X 23 -14.397 -1.666 -0.031 1.00 0.00 C ATOM 400 O LYS X 23 -13.754 -1.551 -1.077 1.00 0.00 O ATOM 401 CB LYS X 23 -16.626 -0.737 0.644 1.00 0.00 C ATOM 402 CG LYS X 23 -17.430 0.356 1.324 1.00 0.00 C ATOM 403 CD LYS X 23 -18.876 -0.065 1.512 1.00 0.00 C ATOM 404 CE LYS X 23 -19.721 1.063 2.078 1.00 0.00 C ATOM 405 NZ LYS X 23 -19.820 2.208 1.138 1.00 0.00 N ATOM 0 H LYS X 23 -14.281 1.443 0.411 1.00 0.00 H new ATOM 0 HA LYS X 23 -14.754 -0.332 1.606 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.998 -0.867 -0.372 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -16.796 -1.677 1.169 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -16.987 0.588 2.292 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -17.388 1.267 0.727 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -19.289 -0.384 0.555 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -18.921 -0.924 2.181 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -20.720 0.690 2.302 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -19.289 1.403 3.019 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -20.593 2.836 1.437 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -18.924 2.736 1.139 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -20.012 1.854 0.179 1.00 0.00 H new