USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ 170:sc= -0.0117 (180deg=-0.116) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ -107:sc= 0.361 (180deg=-0.193) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 2.932 1.371 -0.460 1.00 0.00 N ATOM 231 CA TRP X 14 3.824 0.922 0.607 1.00 0.00 C ATOM 232 C TRP X 14 5.008 0.122 0.067 1.00 0.00 C ATOM 233 O TRP X 14 6.143 0.334 0.479 1.00 0.00 O ATOM 234 CB TRP X 14 3.038 0.072 1.613 1.00 0.00 C ATOM 235 CG TRP X 14 3.820 -0.293 2.841 1.00 0.00 C ATOM 236 CD1 TRP X 14 4.689 -1.339 2.983 1.00 0.00 C ATOM 237 CD2 TRP X 14 3.787 0.376 4.107 1.00 0.00 C ATOM 238 NE1 TRP X 14 5.211 -1.347 4.253 1.00 0.00 N ATOM 239 CE2 TRP X 14 4.676 -0.305 4.962 1.00 0.00 C ATOM 240 CE3 TRP X 14 3.106 1.497 4.595 1.00 0.00 C ATOM 241 CZ2 TRP X 14 4.888 0.090 6.283 1.00 0.00 C ATOM 242 CZ3 TRP X 14 3.317 1.885 5.907 1.00 0.00 C ATOM 243 CH2 TRP X 14 4.208 1.189 6.734 1.00 0.00 C ATOM 0 HA TRP X 14 4.224 1.809 1.099 1.00 0.00 H new ATOM 0 HB2 TRP X 14 2.142 0.616 1.913 1.00 0.00 H new ATOM 0 HB3 TRP X 14 2.706 -0.842 1.121 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.929 -2.054 2.210 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.888 -2.021 4.611 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.429 2.049 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 5.565 -0.452 6.927 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.785 2.739 6.300 1.00 0.00 H new ATOM 0 HH2 TRP X 14 4.362 1.526 7.748 1.00 0.00 H new ATOM 254 N LYS X 15 4.736 -0.786 -0.863 1.00 0.00 N ATOM 255 CA LYS X 15 5.768 -1.663 -1.404 1.00 0.00 C ATOM 256 C LYS X 15 6.853 -0.872 -2.132 1.00 0.00 C ATOM 257 O LYS X 15 8.006 -1.295 -2.182 1.00 0.00 O ATOM 258 CB LYS X 15 5.147 -2.705 -2.341 1.00 0.00 C ATOM 259 CG LYS X 15 4.219 -3.683 -1.634 1.00 0.00 C ATOM 260 CD LYS X 15 4.947 -4.444 -0.539 1.00 0.00 C ATOM 261 CE LYS X 15 4.024 -5.406 0.192 1.00 0.00 C ATOM 262 NZ LYS X 15 3.502 -6.473 -0.704 1.00 0.00 N ATOM 0 H LYS X 15 3.808 -0.934 -1.259 1.00 0.00 H new ATOM 0 HA LYS X 15 6.239 -2.177 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.591 -2.191 -3.125 1.00 0.00 H new ATOM 0 HB3 LYS X 15 5.945 -3.263 -2.830 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.376 -3.142 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.810 -4.387 -2.358 1.00 0.00 H new ATOM 0 HD2 LYS X 15 5.779 -4.998 -0.974 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.372 -3.737 0.173 1.00 0.00 H new ATOM 0 HE2 LYS X 15 4.562 -5.862 1.023 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.188 -4.852 0.619 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 3.019 -7.198 -0.136 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.830 -6.059 -1.382 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 4.292 -6.909 -1.222 1.00 0.00 H new ATOM 276 N ALA X 16 6.488 0.280 -2.681 1.00 0.00 N ATOM 277 CA ALA X 16 7.442 1.120 -3.388 1.00 0.00 C ATOM 278 C ALA X 16 8.419 1.749 -2.405 1.00 0.00 C ATOM 279 O ALA X 16 9.632 1.728 -2.616 1.00 0.00 O ATOM 280 CB ALA X 16 6.723 2.194 -4.186 1.00 0.00 C ATOM 0 H ALA X 16 5.539 0.652 -2.649 1.00 0.00 H new ATOM 0 HA ALA X 16 8.002 0.496 -4.085 1.00 0.00 H new ATOM 0 HB1 ALA X 16 7.455 2.811 -4.707 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.060 1.725 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.137 2.818 -3.511 1.00 0.00 H new ATOM 286 N LEU X 17 7.883 2.294 -1.319 1.00 0.00 N ATOM 287 CA LEU X 17 8.711 2.872 -0.270 1.00 0.00 C ATOM 288 C LEU X 17 9.519 1.781 0.420 1.00 0.00 C ATOM 289 O LEU X 17 10.664 1.995 0.816 1.00 0.00 O ATOM 290 CB LEU X 17 7.860 3.629 0.763 1.00 0.00 C ATOM 291 CG LEU X 17 7.328 5.000 0.327 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.464 5.894 -0.145 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.268 4.864 -0.754 1.00 0.00 C ATOM 0 H LEU X 17 6.880 2.347 -1.143 1.00 0.00 H new ATOM 0 HA LEU X 17 9.391 3.586 -0.735 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.010 3.002 1.033 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.456 3.764 1.665 1.00 0.00 H new ATOM 0 HG LEU X 17 6.861 5.466 1.195 1.00 0.00 H new ATOM 0 HD11 LEU X 17 8.064 6.861 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU X 17 9.177 6.036 0.667 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.967 5.427 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.912 5.853 -1.041 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.697 4.367 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.434 4.274 -0.374 1.00 0.00 H new ATOM 305 N ALA X 18 8.918 0.603 0.535 1.00 0.00 N ATOM 306 CA ALA X 18 9.571 -0.544 1.150 1.00 0.00 C ATOM 307 C ALA X 18 10.782 -0.996 0.339 1.00 0.00 C ATOM 308 O ALA X 18 11.703 -1.610 0.880 1.00 0.00 O ATOM 309 CB ALA X 18 8.583 -1.689 1.315 1.00 0.00 C ATOM 0 H ALA X 18 7.970 0.417 0.207 1.00 0.00 H new ATOM 0 HA ALA X 18 9.925 -0.240 2.135 1.00 0.00 H new ATOM 0 HB1 ALA X 18 9.085 -2.539 1.776 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.757 -1.368 1.949 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.198 -1.981 0.338 1.00 0.00 H new ATOM 315 N LEU X 19 10.776 -0.695 -0.955 1.00 0.00 N ATOM 316 CA LEU X 19 11.908 -1.011 -1.816 1.00 0.00 C ATOM 317 C LEU X 19 13.130 -0.191 -1.417 1.00 0.00 C ATOM 318 O LEU X 19 14.191 -0.742 -1.120 1.00 0.00 O ATOM 319 CB LEU X 19 11.568 -0.753 -3.288 1.00 0.00 C ATOM 320 CG LEU X 19 10.526 -1.694 -3.895 1.00 0.00 C ATOM 321 CD1 LEU X 19 10.209 -1.295 -5.329 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.019 -3.135 -3.837 1.00 0.00 C ATOM 0 H LEU X 19 10.000 -0.233 -1.430 1.00 0.00 H new ATOM 0 HA LEU X 19 12.134 -2.070 -1.692 1.00 0.00 H new ATOM 0 HB2 LEU X 19 11.209 0.271 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU X 19 12.484 -0.827 -3.873 1.00 0.00 H new ATOM 0 HG LEU X 19 9.609 -1.616 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU X 19 9.466 -1.978 -5.741 1.00 0.00 H new ATOM 0 HD12 LEU X 19 9.816 -0.278 -5.345 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.118 -1.343 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU X 19 10.268 -3.794 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU X 19 11.949 -3.224 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.193 -3.419 -2.799 1.00 0.00 H new ATOM 334 N LYS X 20 12.969 1.127 -1.381 1.00 0.00 N ATOM 335 CA LYS X 20 14.081 2.013 -1.060 1.00 0.00 C ATOM 336 C LYS X 20 14.366 2.004 0.440 1.00 0.00 C ATOM 337 O LYS X 20 15.402 2.495 0.886 1.00 0.00 O ATOM 338 CB LYS X 20 13.811 3.440 -1.549 1.00 0.00 C ATOM 339 CG LYS X 20 12.644 4.132 -0.857 1.00 0.00 C ATOM 340 CD LYS X 20 12.439 5.540 -1.398 1.00 0.00 C ATOM 341 CE LYS X 20 13.687 6.391 -1.220 1.00 0.00 C ATOM 342 NZ LYS X 20 13.597 7.675 -1.960 1.00 0.00 N ATOM 0 H LYS X 20 12.086 1.602 -1.569 1.00 0.00 H new ATOM 0 HA LYS X 20 14.964 1.641 -1.580 1.00 0.00 H new ATOM 0 HB2 LYS X 20 14.711 4.038 -1.402 1.00 0.00 H new ATOM 0 HB3 LYS X 20 13.618 3.413 -2.621 1.00 0.00 H new ATOM 0 HG2 LYS X 20 11.735 3.548 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.828 4.175 0.216 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.178 5.491 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS X 20 11.600 6.010 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS X 20 13.839 6.594 -0.160 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.558 5.834 -1.566 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 14.468 8.223 -1.811 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 13.478 7.483 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 12.782 8.219 -1.613 1.00 0.00 H new ATOM 356 N LEU X 21 13.439 1.448 1.211 1.00 0.00 N ATOM 357 CA LEU X 21 13.636 1.273 2.644 1.00 0.00 C ATOM 358 C LEU X 21 14.718 0.219 2.876 1.00 0.00 C ATOM 359 O LEU X 21 15.635 0.417 3.668 1.00 0.00 O ATOM 360 CB LEU X 21 12.308 0.863 3.313 1.00 0.00 C ATOM 361 CG LEU X 21 12.232 1.023 4.839 1.00 0.00 C ATOM 362 CD1 LEU X 21 13.023 -0.062 5.554 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.721 2.401 5.252 1.00 0.00 C ATOM 0 H LEU X 21 12.541 1.110 0.866 1.00 0.00 H new ATOM 0 HA LEU X 21 13.960 2.213 3.092 1.00 0.00 H new ATOM 0 HB2 LEU X 21 11.506 1.451 2.868 1.00 0.00 H new ATOM 0 HB3 LEU X 21 12.111 -0.181 3.069 1.00 0.00 H new ATOM 0 HG LEU X 21 11.188 0.918 5.134 1.00 0.00 H new ATOM 0 HD11 LEU X 21 12.947 0.083 6.632 1.00 0.00 H new ATOM 0 HD12 LEU X 21 12.620 -1.040 5.290 1.00 0.00 H new ATOM 0 HD13 LEU X 21 14.069 -0.007 5.254 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.661 2.499 6.336 1.00 0.00 H new ATOM 0 HD22 LEU X 21 13.755 2.531 4.933 1.00 0.00 H new ATOM 0 HD23 LEU X 21 12.098 3.163 4.784 1.00 0.00 H new ATOM 375 N LYS X 22 14.610 -0.895 2.158 1.00 0.00 N ATOM 376 CA LYS X 22 15.619 -1.948 2.215 1.00 0.00 C ATOM 377 C LYS X 22 16.923 -1.450 1.604 1.00 0.00 C ATOM 378 O LYS X 22 18.013 -1.860 1.998 1.00 0.00 O ATOM 379 CB LYS X 22 15.155 -3.180 1.436 1.00 0.00 C ATOM 380 CG LYS X 22 13.834 -3.767 1.905 1.00 0.00 C ATOM 381 CD LYS X 22 13.377 -4.873 0.969 1.00 0.00 C ATOM 382 CE LYS X 22 12.055 -5.488 1.408 1.00 0.00 C ATOM 383 NZ LYS X 22 10.964 -4.481 1.503 1.00 0.00 N ATOM 0 H LYS X 22 13.832 -1.092 1.528 1.00 0.00 H new ATOM 0 HA LYS X 22 15.772 -2.216 3.261 1.00 0.00 H new ATOM 0 HB2 LYS X 22 15.066 -2.915 0.383 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.924 -3.949 1.507 1.00 0.00 H new ATOM 0 HG2 LYS X 22 13.943 -4.161 2.916 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.077 -2.984 1.948 1.00 0.00 H new ATOM 0 HD2 LYS X 22 13.273 -4.473 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS X 22 14.141 -5.650 0.927 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.767 -6.266 0.701 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.186 -5.970 2.377 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 10.751 -4.293 2.503 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.265 -3.599 1.041 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.112 -4.846 1.031 1.00 0.00 H new