USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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+ 175:sc= 0 (180deg=-0.0185) USER MOD Single : X 20 LYS NZ :NH3+ -171:sc= -0.0116 (180deg=-0.161) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ 166:sc= -0.0187 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -1.602 0.117 -1.032 1.00 0.00 N ATOM 231 CA TRP X 14 -2.640 0.071 -2.051 1.00 0.00 C ATOM 232 C TRP X 14 -3.886 -0.642 -1.532 1.00 0.00 C ATOM 233 O TRP X 14 -4.998 -0.111 -1.613 1.00 0.00 O ATOM 234 CB TRP X 14 -2.109 -0.633 -3.304 1.00 0.00 C ATOM 235 CG TRP X 14 -3.127 -0.778 -4.397 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.471 0.160 -5.329 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.929 -1.934 -4.674 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.443 -0.341 -6.162 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.739 -1.623 -5.781 1.00 0.00 C ATOM 240 CE3 TRP X 14 -4.042 -3.199 -4.091 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -5.649 -2.528 -6.313 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -4.944 -4.098 -4.624 1.00 0.00 C ATOM 243 CH2 TRP X 14 -5.738 -3.757 -5.725 1.00 0.00 C ATOM 0 HA TRP X 14 -2.918 1.094 -2.305 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.255 -0.075 -3.688 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.745 -1.622 -3.026 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.043 1.149 -5.401 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.874 0.161 -6.938 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -3.435 -3.468 -3.239 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -6.264 -2.268 -7.162 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -5.038 -5.080 -4.184 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -6.436 -4.481 -6.118 1.00 0.00 H new ATOM 254 N LYS X 15 -3.691 -1.833 -0.970 1.00 0.00 N ATOM 255 CA LYS X 15 -4.810 -2.678 -0.555 1.00 0.00 C ATOM 256 C LYS X 15 -5.586 -2.066 0.609 1.00 0.00 C ATOM 257 O LYS X 15 -6.719 -2.457 0.880 1.00 0.00 O ATOM 258 CB LYS X 15 -4.317 -4.083 -0.185 1.00 0.00 C ATOM 259 CG LYS X 15 -3.343 -4.119 0.984 1.00 0.00 C ATOM 260 CD LYS X 15 -2.841 -5.533 1.230 1.00 0.00 C ATOM 261 CE LYS X 15 -1.813 -5.593 2.349 1.00 0.00 C ATOM 262 NZ LYS X 15 -2.398 -5.247 3.671 1.00 0.00 N ATOM 0 H LYS X 15 -2.771 -2.235 -0.791 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.491 -2.752 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -5.179 -4.705 0.056 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -3.837 -4.528 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.499 -3.460 0.780 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -3.832 -3.741 1.882 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -3.684 -6.177 1.479 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -2.400 -5.925 0.313 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -1.386 -6.595 2.394 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -0.995 -4.908 2.125 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -1.683 -5.383 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -2.706 -4.254 3.665 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.215 -5.862 3.861 1.00 0.00 H new ATOM 276 N ALA X 16 -4.987 -1.099 1.287 1.00 0.00 N ATOM 277 CA ALA X 16 -5.634 -0.456 2.420 1.00 0.00 C ATOM 278 C ALA X 16 -6.254 0.874 2.023 1.00 0.00 C ATOM 279 O ALA X 16 -7.107 1.405 2.732 1.00 0.00 O ATOM 280 CB ALA X 16 -4.637 -0.256 3.545 1.00 0.00 C ATOM 0 H ALA X 16 -4.056 -0.743 1.073 1.00 0.00 H new ATOM 0 HA ALA X 16 -6.436 -1.108 2.765 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -5.132 0.226 4.388 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -4.244 -1.223 3.859 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -3.817 0.373 3.197 1.00 0.00 H new ATOM 286 N LEU X 17 -5.848 1.400 0.879 1.00 0.00 N ATOM 287 CA LEU X 17 -6.308 2.705 0.454 1.00 0.00 C ATOM 288 C LEU X 17 -7.647 2.574 -0.244 1.00 0.00 C ATOM 289 O LEU X 17 -8.609 3.253 0.093 1.00 0.00 O ATOM 290 CB LEU X 17 -5.287 3.353 -0.482 1.00 0.00 C ATOM 291 CG LEU X 17 -5.633 4.769 -0.936 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.686 5.710 0.254 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.624 5.257 -1.961 1.00 0.00 C ATOM 0 H LEU X 17 -5.204 0.943 0.233 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.423 3.341 1.332 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.320 3.375 0.020 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.174 2.723 -1.364 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.618 4.753 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.934 6.715 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.447 5.367 0.955 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.715 5.724 0.750 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.884 6.268 -2.275 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.628 5.260 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.635 4.594 -2.826 1.00 0.00 H new ATOM 305 N ALA X 18 -7.709 1.648 -1.183 1.00 0.00 N ATOM 306 CA ALA X 18 -8.895 1.474 -1.995 1.00 0.00 C ATOM 307 C ALA X 18 -9.942 0.670 -1.243 1.00 0.00 C ATOM 308 O ALA X 18 -11.116 0.649 -1.614 1.00 0.00 O ATOM 309 CB ALA X 18 -8.544 0.801 -3.314 1.00 0.00 C ATOM 0 H ALA X 18 -6.949 1.004 -1.401 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.312 2.457 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.447 0.678 -3.912 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.830 1.418 -3.859 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -8.103 -0.176 -3.118 1.00 0.00 H new ATOM 315 N LEU X 19 -9.510 0.024 -0.168 1.00 0.00 N ATOM 316 CA LEU X 19 -10.390 -0.813 0.627 1.00 0.00 C ATOM 317 C LEU X 19 -11.514 0.012 1.244 1.00 0.00 C ATOM 318 O LEU X 19 -12.687 -0.301 1.064 1.00 0.00 O ATOM 319 CB LEU X 19 -9.591 -1.522 1.726 1.00 0.00 C ATOM 320 CG LEU X 19 -10.388 -2.502 2.589 1.00 0.00 C ATOM 321 CD1 LEU X 19 -11.016 -3.590 1.730 1.00 0.00 C ATOM 322 CD2 LEU X 19 -9.493 -3.115 3.657 1.00 0.00 C ATOM 0 H LEU X 19 -8.549 0.066 0.172 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.836 -1.561 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -8.766 -2.062 1.261 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.151 -0.766 2.377 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.190 -1.952 3.081 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -11.578 -4.276 2.364 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -11.688 -3.136 1.002 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -10.232 -4.139 1.208 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -10.074 -3.810 4.263 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -8.671 -3.649 3.180 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.093 -2.326 4.293 1.00 0.00 H new ATOM 334 N LYS X 20 -11.155 1.090 1.927 1.00 0.00 N ATOM 335 CA LYS X 20 -12.140 1.857 2.691 1.00 0.00 C ATOM 336 C LYS X 20 -12.635 3.085 1.937 1.00 0.00 C ATOM 337 O LYS X 20 -13.425 3.865 2.467 1.00 0.00 O ATOM 338 CB LYS X 20 -11.575 2.279 4.049 1.00 0.00 C ATOM 339 CG LYS X 20 -11.919 1.325 5.184 1.00 0.00 C ATOM 340 CD LYS X 20 -11.204 -0.008 5.052 1.00 0.00 C ATOM 341 CE LYS X 20 -11.646 -0.985 6.132 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.425 -0.451 7.504 1.00 0.00 N ATOM 0 H LYS X 20 -10.203 1.453 1.971 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.992 1.195 2.845 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -10.491 2.359 3.971 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.951 3.272 4.295 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -11.653 1.785 6.136 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -12.996 1.157 5.201 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.405 -0.435 4.069 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -10.127 0.147 5.118 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -12.703 -1.214 6.000 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.100 -1.921 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.596 -1.203 8.201 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.445 -0.114 7.592 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -12.079 0.338 7.679 1.00 0.00 H new ATOM 356 N LEU X 21 -12.180 3.265 0.709 1.00 0.00 N ATOM 357 CA LEU X 21 -12.619 4.407 -0.085 1.00 0.00 C ATOM 358 C LEU X 21 -13.779 4.030 -0.997 1.00 0.00 C ATOM 359 O LEU X 21 -14.473 4.901 -1.524 1.00 0.00 O ATOM 360 CB LEU X 21 -11.464 4.980 -0.907 1.00 0.00 C ATOM 361 CG LEU X 21 -10.368 5.670 -0.091 1.00 0.00 C ATOM 362 CD1 LEU X 21 -9.311 6.256 -1.010 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.964 6.750 0.801 1.00 0.00 C ATOM 0 H LEU X 21 -11.516 2.647 0.242 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.964 5.175 0.608 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -11.013 4.172 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -11.868 5.696 -1.623 1.00 0.00 H new ATOM 0 HG LEU X 21 -9.893 4.925 0.547 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -8.540 6.743 -0.413 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -8.862 5.459 -1.603 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -9.771 6.987 -1.674 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.169 7.229 1.373 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -11.467 7.495 0.184 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -11.683 6.301 1.485 1.00 0.00 H new ATOM 375 N LYS X 22 -13.995 2.735 -1.176 1.00 0.00 N ATOM 376 CA LYS X 22 -15.077 2.266 -2.032 1.00 0.00 C ATOM 377 C LYS X 22 -15.927 1.223 -1.318 1.00 0.00 C ATOM 378 O LYS X 22 -17.153 1.219 -1.443 1.00 0.00 O ATOM 379 CB LYS X 22 -14.527 1.704 -3.346 1.00 0.00 C ATOM 380 CG LYS X 22 -13.761 2.733 -4.161 1.00 0.00 C ATOM 381 CD LYS X 22 -13.423 2.220 -5.548 1.00 0.00 C ATOM 382 CE LYS X 22 -14.671 2.016 -6.389 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.334 1.654 -7.790 1.00 0.00 N ATOM 0 H LYS X 22 -13.441 1.995 -0.744 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.713 3.120 -2.264 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.871 0.861 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -15.353 1.318 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -14.354 3.644 -4.246 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -12.842 2.999 -3.638 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.760 2.927 -6.046 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -12.881 1.278 -5.466 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -15.284 1.230 -5.947 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -15.268 2.928 -6.382 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -15.210 1.522 -8.335 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -13.770 2.415 -8.219 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -13.785 0.770 -7.798 1.00 0.00 H new ATOM 397 N LYS X 23 -15.283 0.342 -0.566 1.00 0.00 N ATOM 398 CA LYS X 23 -16.003 -0.666 0.190 1.00 0.00 C ATOM 399 C LYS X 23 -16.230 -0.188 1.619 1.00 0.00 C ATOM 400 O LYS X 23 -15.405 -0.415 2.504 1.00 0.00 O ATOM 401 CB LYS X 23 -15.251 -2.002 0.184 1.00 0.00 C ATOM 402 CG LYS X 23 -15.021 -2.569 -1.209 1.00 0.00 C ATOM 403 CD LYS X 23 -16.327 -2.736 -1.972 1.00 0.00 C ATOM 404 CE LYS X 23 -16.100 -3.395 -3.322 1.00 0.00 C ATOM 405 NZ LYS X 23 -15.644 -4.803 -3.182 1.00 0.00 N ATOM 0 H LYS X 23 -14.269 0.306 -0.465 1.00 0.00 H new ATOM 0 HA LYS X 23 -16.970 -0.824 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -14.287 -1.868 0.676 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.812 -2.727 0.774 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -14.356 -1.908 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -14.519 -3.534 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -17.020 -3.338 -1.384 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.794 -1.761 -2.115 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -17.024 -3.368 -3.899 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -15.358 -2.827 -3.883 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -15.727 -5.288 -4.098 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -14.651 -4.817 -2.872 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -16.234 -5.291 -2.478 1.00 0.00 H new