USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 92 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ALA A 12 -0.878 1.911 2.322 1.00 0.00 N ATOM 162 CA ALA A 12 0.338 1.391 1.702 1.00 0.00 C ATOM 163 C ALA A 12 1.432 1.222 2.742 1.00 0.00 C ATOM 164 O ALA A 12 1.674 2.114 3.547 1.00 0.00 O ATOM 165 CB ALA A 12 0.806 2.293 0.565 1.00 0.00 C ATOM 0 HA ALA A 12 0.110 0.413 1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.713 1.880 0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.027 2.354 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.013 3.290 0.953 1.00 0.00 H new ATOM 171 N TYR A 13 2.088 0.071 2.712 1.00 0.00 N ATOM 172 CA TYR A 13 3.150 -0.228 3.647 1.00 0.00 C ATOM 173 C TYR A 13 4.522 0.101 3.097 1.00 0.00 C ATOM 174 O TYR A 13 4.890 -0.316 1.999 1.00 0.00 O ATOM 175 CB TYR A 13 3.156 -1.719 4.012 1.00 0.00 C ATOM 176 CG TYR A 13 1.801 -2.416 4.137 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.596 -1.725 4.304 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.747 -3.805 4.097 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.604 -2.400 4.421 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.548 -4.482 4.215 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.622 -3.776 4.377 1.00 0.00 C ATOM 182 OH TYR A 13 -1.817 -4.449 4.493 1.00 0.00 O ATOM 0 H TYR A 13 1.897 -0.674 2.042 1.00 0.00 H new ATOM 0 HA TYR A 13 2.951 0.392 4.521 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.739 -2.248 3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.682 -1.832 4.960 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.604 -0.646 4.342 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.661 -4.366 3.971 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.525 -1.850 4.547 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.529 -5.561 4.180 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.655 -5.414 4.441 1.00 0.00 H new ATOM 192 N VAL A 14 5.310 0.753 3.933 1.00 0.00 N ATOM 193 CA VAL A 14 6.683 1.035 3.625 1.00 0.00 C ATOM 194 C VAL A 14 7.477 0.320 4.679 1.00 0.00 C ATOM 195 O VAL A 14 6.955 0.012 5.752 1.00 0.00 O ATOM 196 CB VAL A 14 7.086 2.516 3.672 1.00 0.00 C ATOM 197 CG1 VAL A 14 8.051 2.835 2.540 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.886 3.457 3.633 1.00 0.00 C ATOM 0 H VAL A 14 5.007 1.098 4.844 1.00 0.00 H new ATOM 0 HA VAL A 14 6.862 0.719 2.597 1.00 0.00 H new ATOM 0 HB VAL A 14 7.582 2.681 4.629 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.329 3.888 2.585 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.945 2.219 2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.572 2.627 1.584 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.232 4.490 3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.326 3.294 2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.242 3.260 4.490 1.00 0.00 H new ATOM 208 N ARG A 15 8.719 0.064 4.404 1.00 0.00 N ATOM 209 CA ARG A 15 9.537 -0.604 5.370 1.00 0.00 C ATOM 210 C ARG A 15 10.374 0.403 6.115 1.00 0.00 C ATOM 211 O ARG A 15 11.435 0.826 5.661 1.00 0.00 O ATOM 212 CB ARG A 15 10.394 -1.653 4.715 1.00 0.00 C ATOM 213 CG ARG A 15 10.169 -3.014 5.321 1.00 0.00 C ATOM 214 CD ARG A 15 11.452 -3.832 5.376 1.00 0.00 C ATOM 215 NE ARG A 15 11.382 -5.026 4.536 1.00 0.00 N ATOM 216 CZ ARG A 15 12.450 -5.675 4.079 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.673 -5.254 4.380 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.297 -6.752 3.320 1.00 0.00 N ATOM 0 H ARG A 15 9.185 0.304 3.529 1.00 0.00 H new ATOM 0 HA ARG A 15 8.893 -1.114 6.086 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.174 -1.689 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.444 -1.379 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.768 -2.901 6.328 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.421 -3.551 4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.290 -3.213 5.055 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.649 -4.126 6.407 1.00 0.00 H new ATOM 0 HE ARG A 15 10.460 -5.383 4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.798 -4.428 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.487 -5.757 4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.361 -7.083 3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.116 -7.249 2.970 1.00 0.00 H new ATOM 232 N LYS A 16 9.862 0.785 7.261 1.00 0.00 N ATOM 233 CA LYS A 16 10.532 1.766 8.103 1.00 0.00 C ATOM 234 C LYS A 16 11.080 1.146 9.377 1.00 0.00 C ATOM 235 O LYS A 16 10.415 0.347 10.037 1.00 0.00 O ATOM 236 CB LYS A 16 9.611 2.938 8.443 1.00 0.00 C ATOM 237 CG LYS A 16 8.676 3.358 7.315 1.00 0.00 C ATOM 238 CD LYS A 16 7.366 3.886 7.861 1.00 0.00 C ATOM 239 CE LYS A 16 7.415 5.390 8.074 1.00 0.00 C ATOM 240 NZ LYS A 16 7.186 6.142 6.809 1.00 0.00 N ATOM 0 H LYS A 16 8.982 0.434 7.638 1.00 0.00 H new ATOM 0 HA LYS A 16 11.374 2.144 7.524 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.012 2.671 9.314 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.223 3.794 8.727 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.156 4.125 6.707 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.485 2.507 6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.559 3.642 7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.139 3.391 8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.661 5.677 8.807 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.385 5.666 8.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.228 7.163 7.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.920 5.889 6.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.250 5.900 6.426 1.00 0.00 H new ATOM 254 N ASP A 17 12.307 1.525 9.708 1.00 0.00 N ATOM 255 CA ASP A 17 12.974 1.018 10.895 1.00 0.00 C ATOM 256 C ASP A 17 13.040 -0.498 10.843 1.00 0.00 C ATOM 257 O ASP A 17 12.988 -1.180 11.866 1.00 0.00 O ATOM 258 CB ASP A 17 12.229 1.481 12.139 1.00 0.00 C ATOM 259 CG ASP A 17 12.881 1.010 13.426 1.00 0.00 C ATOM 260 OD1 ASP A 17 14.107 1.196 13.574 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.164 0.456 14.286 1.00 0.00 O ATOM 0 H ASP A 17 12.862 2.187 9.165 1.00 0.00 H new ATOM 0 HA ASP A 17 13.992 1.406 10.933 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.177 2.570 12.141 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.204 1.113 12.101 1.00 0.00 H new ATOM 266 N GLY A 18 13.145 -1.014 9.628 1.00 0.00 N ATOM 267 CA GLY A 18 13.209 -2.448 9.433 1.00 0.00 C ATOM 268 C GLY A 18 11.863 -3.124 9.629 1.00 0.00 C ATOM 269 O GLY A 18 11.779 -4.352 9.650 1.00 0.00 O ATOM 0 H GLY A 18 13.187 -0.463 8.770 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.574 -2.658 8.428 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.931 -2.874 10.130 1.00 0.00 H new ATOM 273 N GLU A 19 10.806 -2.324 9.769 1.00 0.00 N ATOM 274 CA GLU A 19 9.482 -2.839 9.955 1.00 0.00 C ATOM 275 C GLU A 19 8.538 -2.279 8.923 1.00 0.00 C ATOM 276 O GLU A 19 8.779 -1.228 8.333 1.00 0.00 O ATOM 277 CB GLU A 19 8.981 -2.511 11.352 1.00 0.00 C ATOM 278 CG GLU A 19 9.921 -3.006 12.414 1.00 0.00 C ATOM 279 CD GLU A 19 9.283 -3.074 13.788 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.393 -3.926 13.987 1.00 0.00 O ATOM 281 OE2 GLU A 19 9.675 -2.275 14.665 1.00 0.00 O ATOM 0 H GLU A 19 10.861 -1.306 9.754 1.00 0.00 H new ATOM 0 HA GLU A 19 9.519 -3.922 9.836 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.858 -1.432 11.450 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.998 -2.958 11.500 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.282 -3.997 12.138 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.791 -2.350 12.456 1.00 0.00 H new ATOM 288 N TRP A 20 7.466 -2.998 8.713 1.00 0.00 N ATOM 289 CA TRP A 20 6.462 -2.606 7.755 1.00 0.00 C ATOM 290 C TRP A 20 5.447 -1.664 8.398 1.00 0.00 C ATOM 291 O TRP A 20 4.785 -2.027 9.370 1.00 0.00 O ATOM 292 CB TRP A 20 5.733 -3.844 7.231 1.00 0.00 C ATOM 293 CG TRP A 20 6.543 -4.659 6.286 1.00 0.00 C ATOM 294 CD1 TRP A 20 6.988 -5.938 6.459 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.001 -4.240 5.013 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.700 -6.337 5.352 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.721 -5.307 4.449 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.867 -3.056 4.296 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.309 -5.221 3.192 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.446 -2.972 3.056 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.161 -4.046 2.509 1.00 0.00 C ATOM 0 H TRP A 20 7.263 -3.871 9.200 1.00 0.00 H new ATOM 0 HA TRP A 20 6.956 -2.091 6.931 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.440 -4.467 8.076 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.815 -3.531 6.733 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.808 -6.545 7.334 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.139 -7.249 5.225 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.319 -2.221 4.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.861 -6.049 2.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.349 -2.058 2.488 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.604 -3.944 1.529 1.00 0.00 H new ATOM 312 N VAL A 21 5.303 -0.473 7.838 1.00 0.00 N ATOM 313 CA VAL A 21 4.338 0.492 8.346 1.00 0.00 C ATOM 314 C VAL A 21 3.599 1.130 7.187 1.00 0.00 C ATOM 315 O VAL A 21 4.196 1.434 6.155 1.00 0.00 O ATOM 316 CB VAL A 21 4.973 1.604 9.202 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.153 1.830 10.464 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.421 1.286 9.559 1.00 0.00 C ATOM 0 H VAL A 21 5.840 -0.151 7.033 1.00 0.00 H new ATOM 0 HA VAL A 21 3.658 -0.064 8.992 1.00 0.00 H new ATOM 0 HB VAL A 21 4.975 2.518 8.609 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.613 2.618 11.060 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.140 2.125 10.192 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.119 0.909 11.045 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.833 2.095 10.163 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.460 0.355 10.124 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.006 1.181 8.646 1.00 0.00 H new ATOM 328 N LEU A 22 2.302 1.313 7.343 1.00 0.00 N ATOM 329 CA LEU A 22 1.505 1.890 6.287 1.00 0.00 C ATOM 330 C LEU A 22 1.356 3.382 6.392 1.00 0.00 C ATOM 331 O LEU A 22 1.266 3.968 7.470 1.00 0.00 O ATOM 332 CB LEU A 22 0.141 1.222 6.152 1.00 0.00 C ATOM 333 CG LEU A 22 -0.162 0.129 7.162 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.937 -0.916 7.129 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.325 0.734 8.545 1.00 0.00 C ATOM 0 H LEU A 22 1.783 1.071 8.187 1.00 0.00 H new ATOM 0 HA LEU A 22 2.069 1.692 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.628 1.990 6.234 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.063 0.798 5.151 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.100 -0.364 6.905 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.717 -1.699 7.855 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.995 -1.352 6.132 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.890 -0.449 7.377 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.542 -0.056 9.264 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.596 1.242 8.831 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.146 1.451 8.534 1.00 0.00 H new