USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=4 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+ 160:sc= -0.115 (180deg=-0.511) USER MOD Single : X 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0331) USER MOD Single : X 22 LYS NZ :NH3+ -168:sc=-0.00725 (180deg=-0.141) USER MOD Single : X 23 LYS NZ :NH3+ 157:sc= -0.0593 (180deg=-0.437) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -2.181 0.226 -0.784 1.00 0.00 N ATOM 231 CA TRP X 14 -3.270 0.224 -1.744 1.00 0.00 C ATOM 232 C TRP X 14 -4.438 -0.630 -1.262 1.00 0.00 C ATOM 233 O TRP X 14 -5.585 -0.377 -1.632 1.00 0.00 O ATOM 234 CB TRP X 14 -2.760 -0.249 -3.105 1.00 0.00 C ATOM 235 CG TRP X 14 -1.657 0.619 -3.633 1.00 0.00 C ATOM 236 CD1 TRP X 14 -1.794 1.820 -4.265 1.00 0.00 C ATOM 237 CD2 TRP X 14 -0.248 0.357 -3.572 1.00 0.00 C ATOM 238 NE1 TRP X 14 -0.558 2.325 -4.591 1.00 0.00 N ATOM 239 CE2 TRP X 14 0.407 1.446 -4.176 1.00 0.00 C ATOM 240 CE3 TRP X 14 0.522 -0.687 -3.057 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.793 1.516 -4.285 1.00 0.00 C ATOM 242 CZ3 TRP X 14 1.898 -0.618 -3.165 1.00 0.00 C ATOM 243 CH2 TRP X 14 2.521 0.477 -3.776 1.00 0.00 C ATOM 0 HA TRP X 14 -3.643 1.243 -1.846 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -2.403 -1.275 -3.020 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -3.585 -0.257 -3.817 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -2.736 2.303 -4.478 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.387 3.212 -5.066 1.00 0.00 H new ATOM 0 HE3 TRP X 14 0.050 -1.535 -2.582 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 2.276 2.360 -4.755 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 2.503 -1.422 -2.772 1.00 0.00 H new ATOM 0 HH2 TRP X 14 3.598 0.501 -3.847 1.00 0.00 H new ATOM 254 N LYS X 15 -4.154 -1.616 -0.416 1.00 0.00 N ATOM 255 CA LYS X 15 -5.207 -2.447 0.159 1.00 0.00 C ATOM 256 C LYS X 15 -6.191 -1.594 0.950 1.00 0.00 C ATOM 257 O LYS X 15 -7.393 -1.843 0.938 1.00 0.00 O ATOM 258 CB LYS X 15 -4.630 -3.529 1.077 1.00 0.00 C ATOM 259 CG LYS X 15 -3.688 -4.495 0.380 1.00 0.00 C ATOM 260 CD LYS X 15 -3.299 -5.653 1.288 1.00 0.00 C ATOM 261 CE LYS X 15 -4.461 -6.616 1.496 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.914 -7.220 0.214 1.00 0.00 N ATOM 0 H LYS X 15 -3.210 -1.858 -0.115 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.724 -2.931 -0.670 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -4.098 -3.048 1.898 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -5.452 -4.094 1.517 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -4.164 -4.882 -0.521 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.791 -3.964 0.063 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -2.455 -6.189 0.854 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.969 -5.266 2.252 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -4.160 -7.406 2.184 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -5.292 -6.087 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -5.448 -8.091 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -5.524 -6.546 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -4.087 -7.446 -0.375 1.00 0.00 H new ATOM 276 N ALA X 16 -5.675 -0.586 1.633 1.00 0.00 N ATOM 277 CA ALA X 16 -6.515 0.281 2.443 1.00 0.00 C ATOM 278 C ALA X 16 -6.837 1.579 1.709 1.00 0.00 C ATOM 279 O ALA X 16 -7.698 2.343 2.135 1.00 0.00 O ATOM 280 CB ALA X 16 -5.849 0.570 3.781 1.00 0.00 C ATOM 0 H ALA X 16 -4.683 -0.348 1.643 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.455 -0.238 2.629 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.492 1.220 4.374 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.686 -0.366 4.316 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.891 1.062 3.612 1.00 0.00 H new ATOM 286 N LEU X 17 -6.159 1.817 0.594 1.00 0.00 N ATOM 287 CA LEU X 17 -6.391 3.021 -0.189 1.00 0.00 C ATOM 288 C LEU X 17 -7.605 2.817 -1.074 1.00 0.00 C ATOM 289 O LEU X 17 -8.374 3.742 -1.325 1.00 0.00 O ATOM 290 CB LEU X 17 -5.165 3.355 -1.045 1.00 0.00 C ATOM 291 CG LEU X 17 -5.291 4.601 -1.926 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.451 5.850 -1.075 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.083 4.729 -2.837 1.00 0.00 C ATOM 0 H LEU X 17 -5.447 1.194 0.213 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.569 3.856 0.489 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.308 3.485 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -4.948 2.500 -1.685 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.183 4.494 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.539 6.723 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.348 5.761 -0.463 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.581 5.964 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.188 5.619 -3.457 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.179 4.811 -2.233 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.014 3.848 -3.476 1.00 0.00 H new ATOM 305 N ALA X 18 -7.774 1.591 -1.540 1.00 0.00 N ATOM 306 CA ALA X 18 -8.888 1.264 -2.402 1.00 0.00 C ATOM 307 C ALA X 18 -10.012 0.579 -1.633 1.00 0.00 C ATOM 308 O ALA X 18 -11.156 1.034 -1.651 1.00 0.00 O ATOM 309 CB ALA X 18 -8.421 0.389 -3.556 1.00 0.00 C ATOM 0 H ALA X 18 -7.152 0.809 -1.334 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.285 2.197 -2.802 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.269 0.150 -4.198 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.667 0.922 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.992 -0.533 -3.163 1.00 0.00 H new ATOM 315 N LEU X 19 -9.677 -0.482 -0.912 1.00 0.00 N ATOM 316 CA LEU X 19 -10.692 -1.354 -0.335 1.00 0.00 C ATOM 317 C LEU X 19 -11.311 -0.744 0.923 1.00 0.00 C ATOM 318 O LEU X 19 -12.373 -1.170 1.362 1.00 0.00 O ATOM 319 CB LEU X 19 -10.087 -2.723 -0.024 1.00 0.00 C ATOM 320 CG LEU X 19 -11.093 -3.830 0.291 1.00 0.00 C ATOM 321 CD1 LEU X 19 -12.001 -4.081 -0.904 1.00 0.00 C ATOM 322 CD2 LEU X 19 -10.368 -5.106 0.682 1.00 0.00 C ATOM 0 H LEU X 19 -8.716 -0.759 -0.713 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.491 -1.472 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.483 -3.036 -0.876 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.411 -2.618 0.825 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.709 -3.509 1.131 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -12.711 -4.872 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -12.544 -3.168 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -11.399 -4.383 -1.761 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -11.097 -5.885 0.904 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.730 -5.429 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.756 -4.921 1.564 1.00 0.00 H new ATOM 334 N LYS X 20 -10.653 0.254 1.496 1.00 0.00 N ATOM 335 CA LYS X 20 -11.183 0.916 2.684 1.00 0.00 C ATOM 336 C LYS X 20 -11.739 2.293 2.354 1.00 0.00 C ATOM 337 O LYS X 20 -12.232 2.997 3.235 1.00 0.00 O ATOM 338 CB LYS X 20 -10.113 1.038 3.768 1.00 0.00 C ATOM 339 CG LYS X 20 -9.808 -0.271 4.474 1.00 0.00 C ATOM 340 CD LYS X 20 -11.032 -0.803 5.210 1.00 0.00 C ATOM 341 CE LYS X 20 -10.685 -1.979 6.106 1.00 0.00 C ATOM 342 NZ LYS X 20 -10.115 -3.121 5.345 1.00 0.00 N ATOM 0 H LYS X 20 -9.761 0.621 1.164 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.997 0.296 3.059 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.196 1.421 3.320 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.438 1.772 4.506 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -9.470 -1.009 3.746 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -8.992 -0.123 5.181 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.470 -0.006 5.810 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.787 -1.108 4.486 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -9.970 -1.657 6.863 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.581 -2.308 6.633 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -9.942 -3.917 5.991 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.785 -3.415 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -9.219 -2.832 4.904 1.00 0.00 H new ATOM 356 N LEU X 21 -11.657 2.674 1.088 1.00 0.00 N ATOM 357 CA LEU X 21 -12.188 3.954 0.646 1.00 0.00 C ATOM 358 C LEU X 21 -13.416 3.739 -0.228 1.00 0.00 C ATOM 359 O LEU X 21 -14.422 4.435 -0.089 1.00 0.00 O ATOM 360 CB LEU X 21 -11.126 4.741 -0.125 1.00 0.00 C ATOM 361 CG LEU X 21 -11.555 6.137 -0.586 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.847 7.036 0.606 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.487 6.758 -1.473 1.00 0.00 C ATOM 0 H LEU X 21 -11.228 2.116 0.350 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.475 4.530 1.526 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.242 4.840 0.505 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.831 4.162 -1.000 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.471 6.035 -1.167 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -12.150 8.022 0.253 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.650 6.602 1.201 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -10.951 7.130 1.219 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.809 7.750 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.554 6.841 -0.915 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -10.331 6.129 -2.349 1.00 0.00 H new ATOM 375 N LYS X 22 -13.327 2.765 -1.120 1.00 0.00 N ATOM 376 CA LYS X 22 -14.425 2.443 -2.015 1.00 0.00 C ATOM 377 C LYS X 22 -15.438 1.538 -1.318 1.00 0.00 C ATOM 378 O LYS X 22 -16.631 1.573 -1.622 1.00 0.00 O ATOM 379 CB LYS X 22 -13.882 1.775 -3.283 1.00 0.00 C ATOM 380 CG LYS X 22 -14.948 1.401 -4.298 1.00 0.00 C ATOM 381 CD LYS X 22 -15.740 2.613 -4.756 1.00 0.00 C ATOM 382 CE LYS X 22 -16.763 2.236 -5.812 1.00 0.00 C ATOM 383 NZ LYS X 22 -16.118 1.829 -7.087 1.00 0.00 N ATOM 0 H LYS X 22 -12.500 2.181 -1.243 1.00 0.00 H new ATOM 0 HA LYS X 22 -14.935 3.365 -2.295 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.167 2.448 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -13.335 0.876 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.479 0.926 -5.160 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -15.626 0.668 -3.860 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -16.245 3.064 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.060 3.364 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -17.383 1.419 -5.442 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -17.426 3.082 -5.994 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -16.836 1.776 -7.838 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.394 2.528 -7.349 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -15.672 0.897 -6.968 1.00 0.00 H new ATOM 397 N LYS X 23 -14.966 0.741 -0.369 1.00 0.00 N ATOM 398 CA LYS X 23 -15.838 -0.165 0.357 1.00 0.00 C ATOM 399 C LYS X 23 -16.073 0.329 1.774 1.00 0.00 C ATOM 400 O LYS X 23 -15.151 0.804 2.439 1.00 0.00 O ATOM 401 CB LYS X 23 -15.258 -1.579 0.393 1.00 0.00 C ATOM 402 CG LYS X 23 -15.302 -2.297 -0.944 1.00 0.00 C ATOM 403 CD LYS X 23 -16.711 -2.322 -1.513 1.00 0.00 C ATOM 404 CE LYS X 23 -16.874 -3.402 -2.566 1.00 0.00 C ATOM 405 NZ LYS X 23 -16.754 -4.766 -1.983 1.00 0.00 N ATOM 0 H LYS X 23 -13.987 0.705 -0.086 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.792 -0.193 -0.170 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.224 -1.528 0.733 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.807 -2.167 1.128 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.633 -1.801 -1.647 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.939 -3.317 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -17.426 -2.489 -0.707 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.944 -1.351 -1.949 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.846 -3.297 -3.047 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -16.119 -3.271 -3.341 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -17.237 -5.451 -2.599 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -15.749 -5.022 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -17.192 -4.780 -1.040 1.00 0.00 H new