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+ 176:sc= 0 (180deg=-0.00979) USER MOD Single : X 20 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0313) USER MOD Single : X 22 LYS NZ :NH3+ 171:sc=-0.00291 (180deg=-0.116) USER MOD Single : X 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0387) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -4.711 -1.676 -2.856 1.00 0.00 N ATOM 231 CA TRP X 14 -4.981 -2.679 -1.838 1.00 0.00 C ATOM 232 C TRP X 14 -4.182 -2.386 -0.578 1.00 0.00 C ATOM 233 O TRP X 14 -4.107 -3.206 0.335 1.00 0.00 O ATOM 234 CB TRP X 14 -4.698 -4.095 -2.361 1.00 0.00 C ATOM 235 CG TRP X 14 -3.286 -4.329 -2.811 1.00 0.00 C ATOM 236 CD1 TRP X 14 -2.746 -4.004 -4.023 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.239 -4.968 -2.068 1.00 0.00 C ATOM 238 NE1 TRP X 14 -1.430 -4.394 -4.075 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.096 -4.988 -2.887 1.00 0.00 C ATOM 240 CE3 TRP X 14 -2.159 -5.519 -0.788 1.00 0.00 C ATOM 241 CZ2 TRP X 14 0.112 -5.537 -2.468 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -0.961 -6.069 -0.374 1.00 0.00 C ATOM 243 CH2 TRP X 14 0.161 -6.072 -1.212 1.00 0.00 C ATOM 0 HA TRP X 14 -6.041 -2.632 -1.587 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -4.938 -4.812 -1.576 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -5.369 -4.300 -3.195 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.277 -3.512 -4.824 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -0.803 -4.263 -4.869 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -3.018 -5.515 -0.133 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.979 -5.540 -3.112 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -0.889 -6.504 0.612 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.084 -6.506 -0.858 1.00 0.00 H new ATOM 254 N LYS X 15 -3.619 -1.185 -0.520 1.00 0.00 N ATOM 255 CA LYS X 15 -2.890 -0.727 0.658 1.00 0.00 C ATOM 256 C LYS X 15 -3.870 -0.079 1.636 1.00 0.00 C ATOM 257 O LYS X 15 -3.532 0.857 2.360 1.00 0.00 O ATOM 258 CB LYS X 15 -1.797 0.268 0.244 1.00 0.00 C ATOM 259 CG LYS X 15 -0.766 0.562 1.328 1.00 0.00 C ATOM 260 CD LYS X 15 0.284 1.551 0.841 1.00 0.00 C ATOM 261 CE LYS X 15 -0.323 2.913 0.530 1.00 0.00 C ATOM 262 NZ LYS X 15 -0.722 3.650 1.759 1.00 0.00 N ATOM 0 H LYS X 15 -3.654 -0.506 -1.280 1.00 0.00 H new ATOM 0 HA LYS X 15 -2.411 -1.575 1.147 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -1.282 -0.122 -0.634 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -2.269 1.204 -0.054 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.266 0.964 2.209 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -0.281 -0.366 1.633 1.00 0.00 H new ATOM 0 HD2 LYS X 15 1.058 1.663 1.600 1.00 0.00 H new ATOM 0 HD3 LYS X 15 0.768 1.156 -0.052 1.00 0.00 H new ATOM 0 HE2 LYS X 15 0.397 3.509 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.195 2.781 -0.111 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -1.066 4.596 1.500 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -1.478 3.128 2.247 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 0.099 3.741 2.391 1.00 0.00 H new ATOM 276 N ALA X 16 -5.100 -0.585 1.611 1.00 0.00 N ATOM 277 CA ALA X 16 -6.172 -0.120 2.489 1.00 0.00 C ATOM 278 C ALA X 16 -6.519 1.345 2.237 1.00 0.00 C ATOM 279 O ALA X 16 -6.880 2.082 3.158 1.00 0.00 O ATOM 280 CB ALA X 16 -5.816 -0.353 3.954 1.00 0.00 C ATOM 0 H ALA X 16 -5.383 -1.333 0.978 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.060 -0.707 2.255 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.630 0.001 4.587 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.660 -1.418 4.126 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.903 0.191 4.198 1.00 0.00 H new ATOM 286 N LEU X 17 -6.411 1.767 0.985 1.00 0.00 N ATOM 287 CA LEU X 17 -6.843 3.096 0.600 1.00 0.00 C ATOM 288 C LEU X 17 -8.114 2.981 -0.221 1.00 0.00 C ATOM 289 O LEU X 17 -9.196 3.324 0.248 1.00 0.00 O ATOM 290 CB LEU X 17 -5.759 3.818 -0.201 1.00 0.00 C ATOM 291 CG LEU X 17 -6.108 5.247 -0.627 1.00 0.00 C ATOM 292 CD1 LEU X 17 -6.281 6.146 0.588 1.00 0.00 C ATOM 293 CD2 LEU X 17 -5.041 5.801 -1.557 1.00 0.00 C ATOM 0 H LEU X 17 -6.028 1.207 0.223 1.00 0.00 H new ATOM 0 HA LEU X 17 -7.034 3.682 1.499 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.847 3.846 0.395 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.539 3.233 -1.094 1.00 0.00 H new ATOM 0 HG LEU X 17 -7.055 5.221 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -6.528 7.156 0.261 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -7.085 5.760 1.215 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -5.353 6.167 1.160 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -5.305 6.817 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -4.080 5.810 -1.043 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.972 5.174 -2.446 1.00 0.00 H new ATOM 305 N ALA X 18 -7.986 2.450 -1.429 1.00 0.00 N ATOM 306 CA ALA X 18 -9.139 2.234 -2.285 1.00 0.00 C ATOM 307 C ALA X 18 -10.035 1.150 -1.701 1.00 0.00 C ATOM 308 O ALA X 18 -11.260 1.228 -1.786 1.00 0.00 O ATOM 309 CB ALA X 18 -8.698 1.861 -3.693 1.00 0.00 C ATOM 0 H ALA X 18 -7.096 2.162 -1.836 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.708 3.162 -2.340 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.576 1.703 -4.319 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -8.094 2.667 -4.111 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.107 0.946 -3.659 1.00 0.00 H new ATOM 315 N LEU X 19 -9.414 0.158 -1.072 1.00 0.00 N ATOM 316 CA LEU X 19 -10.144 -0.966 -0.500 1.00 0.00 C ATOM 317 C LEU X 19 -11.007 -0.526 0.684 1.00 0.00 C ATOM 318 O LEU X 19 -12.003 -1.164 1.010 1.00 0.00 O ATOM 319 CB LEU X 19 -9.155 -2.048 -0.060 1.00 0.00 C ATOM 320 CG LEU X 19 -9.784 -3.321 0.516 1.00 0.00 C ATOM 321 CD1 LEU X 19 -10.626 -4.025 -0.538 1.00 0.00 C ATOM 322 CD2 LEU X 19 -8.706 -4.253 1.050 1.00 0.00 C ATOM 0 H LEU X 19 -8.403 0.110 -0.945 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.810 -1.368 -1.264 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.539 -2.323 -0.916 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -8.487 -1.623 0.689 1.00 0.00 H new ATOM 0 HG LEU X 19 -10.436 -3.039 1.343 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -11.065 -4.927 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.421 -3.359 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -9.997 -4.295 -1.386 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -9.170 -5.152 1.455 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.029 -4.527 0.241 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -8.145 -3.748 1.837 1.00 0.00 H new ATOM 334 N LYS X 20 -10.631 0.580 1.310 1.00 0.00 N ATOM 335 CA LYS X 20 -11.320 1.044 2.505 1.00 0.00 C ATOM 336 C LYS X 20 -12.179 2.267 2.193 1.00 0.00 C ATOM 337 O LYS X 20 -13.096 2.605 2.940 1.00 0.00 O ATOM 338 CB LYS X 20 -10.294 1.375 3.594 1.00 0.00 C ATOM 339 CG LYS X 20 -10.875 1.453 4.996 1.00 0.00 C ATOM 340 CD LYS X 20 -9.809 1.823 6.013 1.00 0.00 C ATOM 341 CE LYS X 20 -10.325 1.714 7.441 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.483 2.613 7.700 1.00 0.00 N ATOM 0 H LYS X 20 -9.855 1.171 1.011 1.00 0.00 H new ATOM 0 HA LYS X 20 -11.978 0.252 2.862 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -9.509 0.619 3.580 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -9.822 2.328 3.355 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -11.676 2.192 5.020 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -11.318 0.494 5.263 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -8.946 1.170 5.888 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -9.468 2.841 5.827 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -10.618 0.683 7.640 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -9.519 1.956 8.134 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.764 2.538 8.699 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -11.214 3.595 7.488 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -12.281 2.334 7.094 1.00 0.00 H new ATOM 356 N LEU X 21 -11.871 2.936 1.090 1.00 0.00 N ATOM 357 CA LEU X 21 -12.623 4.114 0.672 1.00 0.00 C ATOM 358 C LEU X 21 -13.801 3.718 -0.209 1.00 0.00 C ATOM 359 O LEU X 21 -14.919 4.194 -0.016 1.00 0.00 O ATOM 360 CB LEU X 21 -11.710 5.087 -0.080 1.00 0.00 C ATOM 361 CG LEU X 21 -12.374 6.375 -0.575 1.00 0.00 C ATOM 362 CD1 LEU X 21 -12.861 7.211 0.598 1.00 0.00 C ATOM 363 CD2 LEU X 21 -11.403 7.175 -1.425 1.00 0.00 C ATOM 0 H LEU X 21 -11.104 2.683 0.467 1.00 0.00 H new ATOM 0 HA LEU X 21 -13.009 4.607 1.564 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.880 5.356 0.574 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.284 4.567 -0.938 1.00 0.00 H new ATOM 0 HG LEU X 21 -13.235 6.106 -1.187 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -13.330 8.122 0.226 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -13.587 6.639 1.176 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -12.016 7.472 1.235 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -11.888 8.088 -1.770 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -10.526 7.432 -0.831 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.096 6.580 -2.285 1.00 0.00 H new ATOM 375 N LYS X 22 -13.550 2.839 -1.172 1.00 0.00 N ATOM 376 CA LYS X 22 -14.581 2.439 -2.118 1.00 0.00 C ATOM 377 C LYS X 22 -15.470 1.344 -1.546 1.00 0.00 C ATOM 378 O LYS X 22 -16.622 1.199 -1.951 1.00 0.00 O ATOM 379 CB LYS X 22 -13.946 1.970 -3.426 1.00 0.00 C ATOM 380 CG LYS X 22 -13.300 3.092 -4.225 1.00 0.00 C ATOM 381 CD LYS X 22 -12.625 2.578 -5.493 1.00 0.00 C ATOM 382 CE LYS X 22 -13.592 1.832 -6.403 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.792 2.645 -6.735 1.00 0.00 N ATOM 0 H LYS X 22 -12.645 2.392 -1.317 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.207 3.310 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.194 1.213 -3.204 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.709 1.491 -4.039 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.057 3.829 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.563 3.601 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.192 3.418 -6.037 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -11.802 1.917 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.079 1.552 -7.323 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -13.905 0.907 -5.918 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -15.345 2.163 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.378 2.763 -5.884 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -14.494 3.579 -7.082 1.00 0.00 H new ATOM 397 N LYS X 23 -14.944 0.574 -0.602 1.00 0.00 N ATOM 398 CA LYS X 23 -15.722 -0.494 -0.002 1.00 0.00 C ATOM 399 C LYS X 23 -16.050 -0.185 1.449 1.00 0.00 C ATOM 400 O LYS X 23 -15.179 0.218 2.224 1.00 0.00 O ATOM 401 CB LYS X 23 -14.994 -1.839 -0.092 1.00 0.00 C ATOM 402 CG LYS X 23 -14.812 -2.353 -1.513 1.00 0.00 C ATOM 403 CD LYS X 23 -16.129 -2.396 -2.287 1.00 0.00 C ATOM 404 CE LYS X 23 -17.223 -3.163 -1.547 1.00 0.00 C ATOM 405 NZ LYS X 23 -16.808 -4.547 -1.200 1.00 0.00 N ATOM 0 H LYS X 23 -13.995 0.669 -0.241 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.652 -0.566 -0.566 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.014 -1.742 0.376 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.550 -2.580 0.483 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.104 -1.714 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.378 -3.352 -1.483 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -16.469 -1.377 -2.475 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -15.960 -2.860 -3.259 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.486 -2.626 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -18.120 -3.200 -2.166 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -17.620 -5.065 -0.807 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -16.469 -5.032 -2.055 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -16.044 -4.514 -0.495 1.00 0.00 H new