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+ 174:sc= 0 (180deg=-0.0776) USER MOD Single : X 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0279) USER MOD Single : X 22 LYS NZ :NH3+ 138:sc= -1.41 (180deg=-3.92!) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N TRP X 14 -1.704 0.366 -0.552 1.00 0.00 N ATOM 231 CA TRP X 14 -2.701 0.345 -1.613 1.00 0.00 C ATOM 232 C TRP X 14 -3.869 -0.552 -1.218 1.00 0.00 C ATOM 233 O TRP X 14 -5.013 -0.314 -1.616 1.00 0.00 O ATOM 234 CB TRP X 14 -2.070 -0.127 -2.927 1.00 0.00 C ATOM 235 CG TRP X 14 -2.983 -0.008 -4.109 1.00 0.00 C ATOM 236 CD1 TRP X 14 -3.574 1.132 -4.575 1.00 0.00 C ATOM 237 CD2 TRP X 14 -3.403 -1.064 -4.983 1.00 0.00 C ATOM 238 NE1 TRP X 14 -4.338 0.850 -5.680 1.00 0.00 N ATOM 239 CE2 TRP X 14 -4.248 -0.491 -5.952 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.144 -2.435 -5.044 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.839 -1.242 -6.964 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.732 -3.181 -6.049 1.00 0.00 C ATOM 243 CH2 TRP X 14 -4.571 -2.582 -6.997 1.00 0.00 C ATOM 0 HA TRP X 14 -3.080 1.356 -1.762 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.167 0.454 -3.116 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -1.763 -1.167 -2.819 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -3.457 2.113 -4.138 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -4.884 1.528 -6.212 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.496 -2.904 -4.319 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -5.486 -0.783 -7.697 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -3.541 -4.243 -6.104 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -5.015 -3.191 -7.770 1.00 0.00 H new ATOM 254 N LYS X 15 -3.575 -1.573 -0.419 1.00 0.00 N ATOM 255 CA LYS X 15 -4.607 -2.446 0.125 1.00 0.00 C ATOM 256 C LYS X 15 -5.654 -1.624 0.867 1.00 0.00 C ATOM 257 O LYS X 15 -6.839 -1.653 0.536 1.00 0.00 O ATOM 258 CB LYS X 15 -3.993 -3.472 1.077 1.00 0.00 C ATOM 259 CG LYS X 15 -3.152 -4.533 0.389 1.00 0.00 C ATOM 260 CD LYS X 15 -2.473 -5.453 1.398 1.00 0.00 C ATOM 261 CE LYS X 15 -3.474 -6.151 2.313 1.00 0.00 C ATOM 262 NZ LYS X 15 -4.434 -6.989 1.550 1.00 0.00 N ATOM 0 H LYS X 15 -2.626 -1.816 -0.134 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.083 -2.971 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.374 -2.950 1.806 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -4.794 -3.962 1.631 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -3.783 -5.123 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.396 -4.053 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -1.887 -6.202 0.866 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -1.775 -4.873 2.002 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -2.938 -6.774 3.029 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -4.022 -5.404 2.888 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -5.031 -7.524 2.213 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -5.034 -6.379 0.959 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -3.910 -7.652 0.943 1.00 0.00 H new ATOM 276 N ALA X 16 -5.201 -0.862 1.850 1.00 0.00 N ATOM 277 CA ALA X 16 -6.088 -0.017 2.632 1.00 0.00 C ATOM 278 C ALA X 16 -6.219 1.357 1.990 1.00 0.00 C ATOM 279 O ALA X 16 -6.243 2.385 2.668 1.00 0.00 O ATOM 280 CB ALA X 16 -5.583 0.092 4.061 1.00 0.00 C ATOM 0 H ALA X 16 -4.220 -0.812 2.126 1.00 0.00 H new ATOM 0 HA ALA X 16 -7.079 -0.471 2.654 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -6.256 0.727 4.637 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -5.547 -0.900 4.511 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -4.584 0.527 4.062 1.00 0.00 H new ATOM 286 N LEU X 17 -6.286 1.364 0.672 1.00 0.00 N ATOM 287 CA LEU X 17 -6.497 2.586 -0.078 1.00 0.00 C ATOM 288 C LEU X 17 -7.723 2.439 -0.962 1.00 0.00 C ATOM 289 O LEU X 17 -8.667 3.211 -0.865 1.00 0.00 O ATOM 290 CB LEU X 17 -5.269 2.909 -0.930 1.00 0.00 C ATOM 291 CG LEU X 17 -5.369 4.181 -1.774 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.528 5.403 -0.885 1.00 0.00 C ATOM 293 CD2 LEU X 17 -4.145 4.325 -2.660 1.00 0.00 C ATOM 0 H LEU X 17 -6.196 0.528 0.095 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.656 3.406 0.622 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -4.405 2.998 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -5.078 2.067 -1.595 1.00 0.00 H new ATOM 0 HG LEU X 17 -6.251 4.103 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.597 6.297 -1.505 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.435 5.304 -0.289 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -4.666 5.486 -0.223 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -4.231 5.235 -3.254 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -3.251 4.380 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -4.073 3.463 -3.324 1.00 0.00 H new ATOM 305 N ALA X 18 -7.717 1.415 -1.802 1.00 0.00 N ATOM 306 CA ALA X 18 -8.793 1.222 -2.762 1.00 0.00 C ATOM 307 C ALA X 18 -9.877 0.303 -2.216 1.00 0.00 C ATOM 308 O ALA X 18 -10.905 0.086 -2.863 1.00 0.00 O ATOM 309 CB ALA X 18 -8.238 0.677 -4.070 1.00 0.00 C ATOM 0 H ALA X 18 -6.983 0.708 -1.839 1.00 0.00 H new ATOM 0 HA ALA X 18 -9.252 2.193 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -9.053 0.537 -4.781 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.516 1.382 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.748 -0.279 -3.887 1.00 0.00 H new ATOM 315 N LEU X 19 -9.659 -0.230 -1.024 1.00 0.00 N ATOM 316 CA LEU X 19 -10.641 -1.104 -0.410 1.00 0.00 C ATOM 317 C LEU X 19 -11.603 -0.304 0.457 1.00 0.00 C ATOM 318 O LEU X 19 -12.810 -0.291 0.219 1.00 0.00 O ATOM 319 CB LEU X 19 -9.948 -2.177 0.430 1.00 0.00 C ATOM 320 CG LEU X 19 -10.883 -3.180 1.106 1.00 0.00 C ATOM 321 CD1 LEU X 19 -11.634 -4.000 0.067 1.00 0.00 C ATOM 322 CD2 LEU X 19 -10.104 -4.088 2.042 1.00 0.00 C ATOM 0 H LEU X 19 -8.818 -0.074 -0.468 1.00 0.00 H new ATOM 0 HA LEU X 19 -11.209 -1.590 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.255 -2.724 -0.209 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -9.352 -1.685 1.199 1.00 0.00 H new ATOM 0 HG LEU X 19 -11.613 -2.624 1.695 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -12.294 -4.708 0.569 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -12.226 -3.336 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -10.921 -4.545 -0.551 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -10.786 -4.795 2.514 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -9.350 -4.634 1.475 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.616 -3.487 2.809 1.00 0.00 H new ATOM 334 N LYS X 20 -11.051 0.408 1.428 1.00 0.00 N ATOM 335 CA LYS X 20 -11.867 1.048 2.456 1.00 0.00 C ATOM 336 C LYS X 20 -12.247 2.473 2.074 1.00 0.00 C ATOM 337 O LYS X 20 -12.941 3.159 2.819 1.00 0.00 O ATOM 338 CB LYS X 20 -11.142 1.024 3.804 1.00 0.00 C ATOM 339 CG LYS X 20 -10.921 -0.381 4.348 1.00 0.00 C ATOM 340 CD LYS X 20 -12.239 -1.107 4.557 1.00 0.00 C ATOM 341 CE LYS X 20 -12.032 -2.553 4.979 1.00 0.00 C ATOM 342 NZ LYS X 20 -11.347 -2.668 6.294 1.00 0.00 N ATOM 0 H LYS X 20 -10.047 0.558 1.528 1.00 0.00 H new ATOM 0 HA LYS X 20 -12.793 0.479 2.544 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -10.177 1.520 3.698 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -11.719 1.599 4.528 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -10.298 -0.947 3.656 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -10.380 -0.326 5.293 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -12.823 -0.587 5.317 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -12.819 -1.078 3.635 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -12.998 -3.055 5.031 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -11.444 -3.069 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -11.305 -3.668 6.577 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -10.382 -2.289 6.217 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -11.875 -2.128 7.009 1.00 0.00 H new ATOM 356 N LEU X 21 -11.787 2.916 0.915 1.00 0.00 N ATOM 357 CA LEU X 21 -12.200 4.208 0.387 1.00 0.00 C ATOM 358 C LEU X 21 -13.276 3.995 -0.672 1.00 0.00 C ATOM 359 O LEU X 21 -13.652 4.910 -1.404 1.00 0.00 O ATOM 360 CB LEU X 21 -11.000 4.962 -0.197 1.00 0.00 C ATOM 361 CG LEU X 21 -11.262 6.414 -0.607 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.654 7.247 0.603 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.034 7.004 -1.285 1.00 0.00 C ATOM 0 H LEU X 21 -11.131 2.404 0.324 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.609 4.815 1.195 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.195 4.951 0.538 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.642 4.417 -1.070 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.089 6.428 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -11.836 8.276 0.293 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.560 6.837 1.049 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -10.847 7.227 1.336 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.237 8.036 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.190 6.977 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -9.795 6.422 -2.175 1.00 0.00 H new ATOM 375 N LYS X 22 -13.764 2.765 -0.750 1.00 0.00 N ATOM 376 CA LYS X 22 -14.835 2.415 -1.670 1.00 0.00 C ATOM 377 C LYS X 22 -15.991 1.799 -0.896 1.00 0.00 C ATOM 378 O LYS X 22 -17.129 2.260 -0.980 1.00 0.00 O ATOM 379 CB LYS X 22 -14.329 1.439 -2.737 1.00 0.00 C ATOM 380 CG LYS X 22 -15.363 1.108 -3.802 1.00 0.00 C ATOM 381 CD LYS X 22 -14.830 0.129 -4.844 1.00 0.00 C ATOM 382 CE LYS X 22 -13.859 0.779 -5.827 1.00 0.00 C ATOM 383 NZ LYS X 22 -12.545 1.114 -5.211 1.00 0.00 N ATOM 0 H LYS X 22 -13.431 1.987 -0.181 1.00 0.00 H new ATOM 0 HA LYS X 22 -15.181 3.319 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -13.448 1.865 -3.218 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -14.012 0.516 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -16.247 0.683 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -15.678 2.027 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -14.329 -0.696 -4.338 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -15.667 -0.298 -5.396 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.698 0.106 -6.669 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -14.309 1.688 -6.227 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -11.780 0.867 -5.870 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -12.508 2.132 -5.003 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -12.428 0.576 -4.328 1.00 0.00 H new ATOM 397 N LYS X 23 -15.685 0.756 -0.135 1.00 0.00 N ATOM 398 CA LYS X 23 -16.671 0.106 0.707 1.00 0.00 C ATOM 399 C LYS X 23 -16.092 -0.146 2.088 1.00 0.00 C ATOM 400 O LYS X 23 -14.911 0.110 2.328 1.00 0.00 O ATOM 401 CB LYS X 23 -17.134 -1.222 0.098 1.00 0.00 C ATOM 402 CG LYS X 23 -17.839 -1.080 -1.241 1.00 0.00 C ATOM 403 CD LYS X 23 -18.408 -2.410 -1.709 1.00 0.00 C ATOM 404 CE LYS X 23 -19.477 -2.923 -0.757 1.00 0.00 C ATOM 405 NZ LYS X 23 -20.028 -4.234 -1.187 1.00 0.00 N ATOM 0 H LYS X 23 -14.754 0.343 -0.086 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.533 0.769 0.785 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.269 -1.873 -0.027 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -17.806 -1.716 0.800 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -18.642 -0.348 -1.156 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -17.139 -0.700 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -18.832 -2.295 -2.707 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -17.605 -3.144 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -19.055 -3.019 0.243 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -20.285 -2.194 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -20.753 -4.545 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -20.455 -4.139 -2.131 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -19.263 -4.937 -1.223 1.00 0.00 H new