USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 30 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 : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.109 F(o=-0.83,f=-0.11) USER MOD Single : A 23 ASN : amide:sc=-0.00972 X(o=-0.0097,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 168:sc= -0.0116 (180deg=-0.175) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 -0.580 -2.035 -1.560 1.00 0.00 N ATOM 199 CA TYR A 19 -1.333 -3.312 -1.593 1.00 0.00 C ATOM 200 C TYR A 19 -2.504 -3.337 -0.587 1.00 0.00 C ATOM 201 O TYR A 19 -3.651 -3.522 -0.996 1.00 0.00 O ATOM 202 CB TYR A 19 -0.393 -4.505 -1.369 1.00 0.00 C ATOM 203 CG TYR A 19 0.484 -4.852 -2.579 1.00 0.00 C ATOM 204 CD1 TYR A 19 -0.096 -4.967 -3.866 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.858 -5.093 -2.383 1.00 0.00 C ATOM 206 CE1 TYR A 19 0.707 -5.320 -4.962 1.00 0.00 C ATOM 207 CE2 TYR A 19 2.675 -5.438 -3.473 1.00 0.00 C ATOM 208 CZ TYR A 19 2.081 -5.543 -4.756 1.00 0.00 C ATOM 209 OH TYR A 19 2.869 -5.833 -5.821 1.00 0.00 O ATOM 0 HA TYR A 19 -1.772 -3.394 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.252 -4.290 -0.517 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.989 -5.378 -1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.151 -4.784 -4.004 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.284 -5.013 -1.394 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.277 -5.419 -5.948 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.731 -5.619 -3.337 1.00 0.00 H new ATOM 0 HH TYR A 19 3.793 -5.959 -5.520 1.00 0.00 H new ATOM 212 N HIS A 20 -2.240 -2.950 0.669 1.00 0.00 N ATOM 213 CA HIS A 20 -3.298 -2.837 1.696 1.00 0.00 C ATOM 214 C HIS A 20 -4.238 -1.635 1.477 1.00 0.00 C ATOM 215 O HIS A 20 -5.373 -1.608 1.965 1.00 0.00 O ATOM 216 CB HIS A 20 -2.736 -2.892 3.131 1.00 0.00 C ATOM 217 CG HIS A 20 -1.974 -1.695 3.716 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.289 -0.400 3.618 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -0.974 -1.770 4.585 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.460 0.304 4.363 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -0.682 -0.542 5.013 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.307 -2.709 1.003 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.921 -3.722 1.571 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.574 -3.096 3.797 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.070 -3.754 3.183 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.478 -2.678 4.895 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.424 1.381 4.430 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.016 -0.300 5.716 1.00 0.00 H new ATOM 225 N LEU A 21 -3.791 -0.667 0.679 1.00 0.00 N ATOM 226 CA LEU A 21 -4.539 0.554 0.326 1.00 0.00 C ATOM 227 C LEU A 21 -5.745 0.245 -0.575 1.00 0.00 C ATOM 228 O LEU A 21 -6.849 0.712 -0.316 1.00 0.00 O ATOM 229 CB LEU A 21 -3.576 1.561 -0.318 1.00 0.00 C ATOM 230 CG LEU A 21 -4.258 2.733 -1.044 1.00 0.00 C ATOM 231 CD1 LEU A 21 -4.927 3.708 -0.068 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.260 3.433 -1.961 1.00 0.00 C ATOM 0 H LEU A 21 -2.870 -0.705 0.243 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.953 0.995 1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.922 1.963 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.941 1.032 -1.029 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.061 2.329 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.395 4.518 -0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.686 3.181 0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.177 4.119 0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.753 4.261 -2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.428 3.814 -1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.885 2.724 -2.700 1.00 0.00 H new ATOM 234 N GLU A 22 -5.503 -0.604 -1.566 1.00 0.00 N ATOM 235 CA GLU A 22 -6.550 -1.081 -2.488 1.00 0.00 C ATOM 236 C GLU A 22 -7.714 -1.762 -1.761 1.00 0.00 C ATOM 237 O GLU A 22 -8.883 -1.545 -2.096 1.00 0.00 O ATOM 238 CB GLU A 22 -5.954 -1.986 -3.577 1.00 0.00 C ATOM 239 CG GLU A 22 -4.884 -1.244 -4.377 1.00 0.00 C ATOM 240 CD GLU A 22 -4.642 -1.801 -5.788 1.00 0.00 C ATOM 241 OE1 GLU A 22 -5.235 -2.774 -6.255 1.00 0.00 O ATOM 242 OE2 GLU A 22 -3.781 -1.096 -6.548 1.00 0.00 O ATOM 0 H GLU A 22 -4.578 -0.987 -1.761 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.970 -0.200 -2.973 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.520 -2.875 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.744 -2.325 -4.246 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.171 -0.196 -4.458 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.946 -1.276 -3.822 1.00 0.00 H new ATOM 245 N ASN A 23 -7.386 -2.396 -0.630 1.00 0.00 N ATOM 246 CA ASN A 23 -8.372 -2.968 0.302 1.00 0.00 C ATOM 247 C ASN A 23 -9.257 -1.875 0.944 1.00 0.00 C ATOM 248 O ASN A 23 -10.487 -1.950 0.856 1.00 0.00 O ATOM 249 CB ASN A 23 -7.662 -3.804 1.376 1.00 0.00 C ATOM 250 CG ASN A 23 -8.647 -4.390 2.397 1.00 0.00 C ATOM 251 OD1 ASN A 23 -8.563 -4.156 3.595 1.00 0.00 O ATOM 252 ND2 ASN A 23 -9.678 -5.050 1.924 1.00 0.00 N ATOM 0 H ASN A 23 -6.420 -2.529 -0.330 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.034 -3.620 -0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.111 -4.614 0.898 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.931 -3.183 1.894 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.412 -5.370 2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.745 -5.243 0.925 1.00 0.00 H new ATOM 256 N GLU A 24 -8.616 -0.830 1.450 1.00 0.00 N ATOM 257 CA GLU A 24 -9.312 0.322 2.052 1.00 0.00 C ATOM 258 C GLU A 24 -10.205 1.036 1.051 1.00 0.00 C ATOM 259 O GLU A 24 -11.410 0.962 1.236 1.00 0.00 O ATOM 260 CB GLU A 24 -8.376 1.335 2.732 1.00 0.00 C ATOM 261 CG GLU A 24 -7.879 0.825 4.081 1.00 0.00 C ATOM 262 CD GLU A 24 -6.375 0.556 4.057 1.00 0.00 C ATOM 263 OE1 GLU A 24 -5.565 1.350 3.596 1.00 0.00 O ATOM 264 OE2 GLU A 24 -5.964 -0.582 4.648 1.00 0.00 O ATOM 0 H GLU A 24 -7.599 -0.748 1.459 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.931 -0.114 2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.524 1.536 2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.901 2.280 2.871 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.106 1.558 4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.410 -0.090 4.343 1.00 0.00 H new ATOM 267 N VAL A 25 -9.649 1.517 -0.063 1.00 0.00 N ATOM 268 CA VAL A 25 -10.379 2.124 -1.198 1.00 0.00 C ATOM 269 C VAL A 25 -11.661 1.348 -1.568 1.00 0.00 C ATOM 270 O VAL A 25 -12.721 1.967 -1.698 1.00 0.00 O ATOM 271 CB VAL A 25 -9.425 2.323 -2.409 1.00 0.00 C ATOM 272 CG1 VAL A 25 -10.135 2.828 -3.670 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.340 3.344 -2.057 1.00 0.00 C ATOM 0 H VAL A 25 -8.640 1.498 -0.213 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.726 3.108 -0.882 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.008 1.338 -2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.409 2.944 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.898 2.110 -3.970 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.604 3.790 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.676 3.478 -2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.805 4.297 -1.806 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.766 2.985 -1.203 1.00 0.00 H new ATOM 275 N ALA A 26 -11.593 0.022 -1.505 1.00 0.00 N ATOM 276 CA ALA A 26 -12.755 -0.873 -1.714 1.00 0.00 C ATOM 277 C ALA A 26 -13.811 -0.749 -0.599 1.00 0.00 C ATOM 278 O ALA A 26 -14.883 -0.202 -0.828 1.00 0.00 O ATOM 279 CB ALA A 26 -12.266 -2.313 -1.890 1.00 0.00 C ATOM 0 H ALA A 26 -10.727 -0.479 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.264 -0.562 -2.626 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -13.121 -2.971 -2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.604 -2.370 -2.754 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.724 -2.625 -0.997 1.00 0.00 H new ATOM 281 N ARG A 27 -13.455 -1.161 0.624 1.00 0.00 N ATOM 282 CA ARG A 27 -14.316 -1.029 1.835 1.00 0.00 C ATOM 283 C ARG A 27 -14.838 0.409 2.037 1.00 0.00 C ATOM 284 O ARG A 27 -16.016 0.610 2.302 1.00 0.00 O ATOM 285 CB ARG A 27 -13.591 -1.492 3.104 1.00 0.00 C ATOM 286 CG ARG A 27 -13.165 -2.964 3.005 1.00 0.00 C ATOM 287 CD ARG A 27 -13.651 -3.832 4.166 1.00 0.00 C ATOM 288 NE ARG A 27 -13.840 -5.153 3.535 1.00 0.00 N ATOM 289 CZ ARG A 27 -13.270 -6.314 3.856 1.00 0.00 C ATOM 290 NH1 ARG A 27 -13.051 -6.701 5.094 1.00 0.00 N ATOM 291 NH2 ARG A 27 -12.495 -6.856 2.922 1.00 0.00 N ATOM 0 H ARG A 27 -12.555 -1.601 0.816 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.172 -1.680 1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.712 -0.869 3.270 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -14.244 -1.359 3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.544 -3.379 2.071 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.077 -3.014 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -12.921 -3.871 4.974 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -14.579 -3.452 4.593 1.00 0.00 H new ATOM 0 HE ARG A 27 -14.492 -5.181 2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -13.322 -6.100 5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.610 -7.603 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.368 -6.383 2.027 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.027 -7.745 3.100 1.00 0.00 H new ATOM 298 N LEU A 28 -13.968 1.372 1.726 1.00 0.00 N ATOM 299 CA LEU A 28 -14.249 2.815 1.649 1.00 0.00 C ATOM 300 C LEU A 28 -15.367 3.136 0.656 1.00 0.00 C ATOM 301 O LEU A 28 -16.410 3.593 1.083 1.00 0.00 O ATOM 302 CB LEU A 28 -12.939 3.557 1.322 1.00 0.00 C ATOM 303 CG LEU A 28 -13.110 4.997 0.831 1.00 0.00 C ATOM 304 CD1 LEU A 28 -13.491 5.929 1.981 1.00 0.00 C ATOM 305 CD2 LEU A 28 -11.836 5.494 0.154 1.00 0.00 C ATOM 0 H LEU A 28 -12.994 1.159 1.509 1.00 0.00 H new ATOM 0 HA LEU A 28 -14.619 3.160 2.615 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.313 3.566 2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.401 2.992 0.561 1.00 0.00 H new ATOM 0 HG LEU A 28 -13.919 5.003 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -13.606 6.945 1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -14.431 5.597 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -12.708 5.910 2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -11.981 6.519 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.010 5.461 0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.606 4.857 -0.700 1.00 0.00 H new ATOM 307 N LYS A 29 -15.190 2.766 -0.618 1.00 0.00 N ATOM 308 CA LYS A 29 -16.205 3.023 -1.659 1.00 0.00 C ATOM 309 C LYS A 29 -17.556 2.325 -1.373 1.00 0.00 C ATOM 310 O LYS A 29 -18.606 2.817 -1.773 1.00 0.00 O ATOM 311 CB LYS A 29 -15.597 2.631 -3.006 1.00 0.00 C ATOM 312 CG LYS A 29 -16.163 3.513 -4.119 1.00 0.00 C ATOM 313 CD LYS A 29 -15.040 3.957 -5.062 1.00 0.00 C ATOM 314 CE LYS A 29 -15.560 4.876 -6.180 1.00 0.00 C ATOM 315 NZ LYS A 29 -16.084 6.131 -5.638 1.00 0.00 N ATOM 0 H LYS A 29 -14.356 2.288 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.460 4.083 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -14.513 2.734 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.811 1.583 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -16.922 2.965 -4.677 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.653 4.386 -3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.272 4.479 -4.491 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.568 3.079 -5.504 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.754 5.089 -6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.343 4.364 -6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.237 6.807 -6.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.986 5.950 -5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.401 6.529 -4.962 1.00 0.00 H new ATOM 320 N LYS A 30 -17.502 1.284 -0.550 1.00 0.00 N ATOM 321 CA LYS A 30 -18.690 0.579 -0.011 1.00 0.00 C ATOM 322 C LYS A 30 -19.300 1.208 1.252 1.00 0.00 C ATOM 323 O LYS A 30 -20.509 1.130 1.467 1.00 0.00 O ATOM 324 CB LYS A 30 -18.324 -0.892 0.205 1.00 0.00 C ATOM 325 CG LYS A 30 -18.288 -1.632 -1.146 1.00 0.00 C ATOM 326 CD LYS A 30 -17.195 -2.692 -1.230 1.00 0.00 C ATOM 327 CE LYS A 30 -17.358 -3.854 -0.251 1.00 0.00 C ATOM 328 NZ LYS A 30 -16.174 -4.710 -0.331 1.00 0.00 N ATOM 0 H LYS A 30 -16.620 0.888 -0.224 1.00 0.00 H new ATOM 0 HA LYS A 30 -19.485 0.673 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.353 -0.965 0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -19.051 -1.362 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.255 -2.104 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -18.141 -0.906 -1.945 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.170 -3.090 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.231 -2.216 -1.051 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.483 -3.477 0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.254 -4.426 -0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.275 -5.505 0.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -16.076 -5.077 -1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.329 -4.157 -0.083 1.00 0.00 H new