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 -0.895 1.563 2.179 1.00 0.00 N ATOM 162 CA ALA A 12 0.393 1.208 1.594 1.00 0.00 C ATOM 163 C ALA A 12 1.452 1.092 2.677 1.00 0.00 C ATOM 164 O ALA A 12 1.671 2.019 3.450 1.00 0.00 O ATOM 165 CB ALA A 12 0.812 2.210 0.524 1.00 0.00 C ATOM 0 HA ALA A 12 0.288 0.238 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.776 1.917 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.065 2.229 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.895 3.202 0.967 1.00 0.00 H new ATOM 171 N TYR A 13 2.104 -0.061 2.715 1.00 0.00 N ATOM 172 CA TYR A 13 3.137 -0.328 3.691 1.00 0.00 C ATOM 173 C TYR A 13 4.514 0.077 3.201 1.00 0.00 C ATOM 174 O TYR A 13 4.931 -0.273 2.098 1.00 0.00 O ATOM 175 CB TYR A 13 3.197 -1.829 4.028 1.00 0.00 C ATOM 176 CG TYR A 13 1.873 -2.589 4.104 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.633 -1.960 4.267 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.882 -3.978 4.024 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.536 -2.691 4.346 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.713 -4.711 4.103 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.490 -4.064 4.263 1.00 0.00 C ATOM 182 OH TYR A 13 -1.655 -4.793 4.342 1.00 0.00 O ATOM 0 H TYR A 13 1.929 -0.832 2.070 1.00 0.00 H new ATOM 0 HA TYR A 13 2.875 0.262 4.569 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.822 -2.317 3.280 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.703 -1.938 4.987 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.590 -0.883 4.332 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.822 -4.494 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.483 -2.187 4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.744 -5.789 4.039 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.449 -5.748 4.265 1.00 0.00 H new ATOM 192 N VAL A 14 5.252 0.727 4.088 1.00 0.00 N ATOM 193 CA VAL A 14 6.621 1.084 3.834 1.00 0.00 C ATOM 194 C VAL A 14 7.425 0.375 4.885 1.00 0.00 C ATOM 195 O VAL A 14 6.892 -0.003 5.930 1.00 0.00 O ATOM 196 CB VAL A 14 6.947 2.581 3.943 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.928 2.988 2.854 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.702 3.463 3.897 1.00 0.00 C ATOM 0 H VAL A 14 4.909 1.018 5.003 1.00 0.00 H new ATOM 0 HA VAL A 14 6.844 0.808 2.803 1.00 0.00 H new ATOM 0 HB VAL A 14 7.405 2.736 4.920 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.150 4.051 2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.849 2.415 2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.489 2.790 1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.995 4.510 3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.179 3.305 2.954 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.043 3.205 4.726 1.00 0.00 H new ATOM 208 N ARG A 15 8.688 0.199 4.636 1.00 0.00 N ATOM 209 CA ARG A 15 9.522 -0.460 5.594 1.00 0.00 C ATOM 210 C ARG A 15 10.305 0.555 6.387 1.00 0.00 C ATOM 211 O ARG A 15 11.353 1.042 5.964 1.00 0.00 O ATOM 212 CB ARG A 15 10.433 -1.451 4.923 1.00 0.00 C ATOM 213 CG ARG A 15 10.257 -2.839 5.482 1.00 0.00 C ATOM 214 CD ARG A 15 11.496 -3.699 5.272 1.00 0.00 C ATOM 215 NE ARG A 15 11.191 -4.929 4.543 1.00 0.00 N ATOM 216 CZ ARG A 15 11.953 -5.433 3.571 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.084 -4.834 3.217 1.00 0.00 N ATOM 218 NH2 ARG A 15 11.584 -6.548 2.955 1.00 0.00 N ATOM 0 H ARG A 15 9.161 0.500 3.784 1.00 0.00 H new ATOM 0 HA ARG A 15 8.887 -1.016 6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.232 -1.462 3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.469 -1.137 5.050 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.036 -2.776 6.547 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.400 -3.316 5.006 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.245 -3.128 4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.932 -3.949 6.239 1.00 0.00 H new ATOM 0 HE ARG A 15 10.341 -5.434 4.794 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.378 -3.979 3.690 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.659 -5.229 2.472 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.720 -7.018 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.164 -6.936 2.211 1.00 0.00 H new ATOM 232 N LYS A 16 9.764 0.868 7.540 1.00 0.00 N ATOM 233 CA LYS A 16 10.373 1.840 8.438 1.00 0.00 C ATOM 234 C LYS A 16 10.934 1.189 9.683 1.00 0.00 C ATOM 235 O LYS A 16 10.313 0.320 10.294 1.00 0.00 O ATOM 236 CB LYS A 16 9.387 2.934 8.823 1.00 0.00 C ATOM 237 CG LYS A 16 8.572 3.438 7.653 1.00 0.00 C ATOM 238 CD LYS A 16 9.464 4.009 6.561 1.00 0.00 C ATOM 239 CE LYS A 16 8.864 5.265 5.947 1.00 0.00 C ATOM 240 NZ LYS A 16 9.672 6.476 6.261 1.00 0.00 N ATOM 0 H LYS A 16 8.895 0.463 7.887 1.00 0.00 H new ATOM 0 HA LYS A 16 11.201 2.291 7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.713 2.553 9.590 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.933 3.768 9.264 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.973 2.623 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.877 4.205 7.995 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.445 4.239 6.976 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.614 3.259 5.784 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.796 5.144 4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.848 5.400 6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.230 7.311 5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.716 6.606 7.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.635 6.358 5.886 1.00 0.00 H new ATOM 254 N ASP A 17 12.125 1.623 10.035 1.00 0.00 N ATOM 255 CA ASP A 17 12.822 1.102 11.201 1.00 0.00 C ATOM 256 C ASP A 17 12.923 -0.412 11.111 1.00 0.00 C ATOM 257 O ASP A 17 12.938 -1.116 12.120 1.00 0.00 O ATOM 258 CB ASP A 17 12.079 1.514 12.466 1.00 0.00 C ATOM 259 CG ASP A 17 12.764 1.036 13.731 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.989 0.797 13.690 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.074 0.900 14.764 1.00 0.00 O ATOM 0 H ASP A 17 12.639 2.343 9.527 1.00 0.00 H new ATOM 0 HA ASP A 17 13.831 1.514 11.235 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.992 2.600 12.493 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.066 1.114 12.433 1.00 0.00 H new ATOM 266 N GLY A 18 12.985 -0.901 9.880 1.00 0.00 N ATOM 267 CA GLY A 18 13.075 -2.326 9.650 1.00 0.00 C ATOM 268 C GLY A 18 11.728 -3.022 9.739 1.00 0.00 C ATOM 269 O GLY A 18 11.644 -4.239 9.574 1.00 0.00 O ATOM 0 H GLY A 18 12.974 -0.332 9.034 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.507 -2.504 8.665 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.755 -2.765 10.380 1.00 0.00 H new ATOM 273 N GLU A 19 10.666 -2.256 10.001 1.00 0.00 N ATOM 274 CA GLU A 19 9.345 -2.802 10.112 1.00 0.00 C ATOM 275 C GLU A 19 8.431 -2.220 9.063 1.00 0.00 C ATOM 276 O GLU A 19 8.691 -1.160 8.498 1.00 0.00 O ATOM 277 CB GLU A 19 8.780 -2.540 11.500 1.00 0.00 C ATOM 278 CG GLU A 19 9.641 -3.125 12.589 1.00 0.00 C ATOM 279 CD GLU A 19 8.905 -3.287 13.904 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.734 -2.276 14.618 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.498 -4.425 14.220 1.00 0.00 O ATOM 0 H GLU A 19 10.715 -1.247 10.139 1.00 0.00 H new ATOM 0 HA GLU A 19 9.409 -3.878 9.952 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.685 -1.465 11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.777 -2.962 11.567 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.015 -4.097 12.266 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.509 -2.484 12.742 1.00 0.00 H new ATOM 288 N TRP A 20 7.361 -2.931 8.814 1.00 0.00 N ATOM 289 CA TRP A 20 6.380 -2.522 7.838 1.00 0.00 C ATOM 290 C TRP A 20 5.341 -1.595 8.474 1.00 0.00 C ATOM 291 O TRP A 20 4.712 -1.951 9.471 1.00 0.00 O ATOM 292 CB TRP A 20 5.673 -3.754 7.273 1.00 0.00 C ATOM 293 CG TRP A 20 6.521 -4.561 6.353 1.00 0.00 C ATOM 294 CD1 TRP A 20 6.959 -5.841 6.533 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.028 -4.132 5.102 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.715 -6.232 5.454 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.771 -5.195 4.559 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.921 -2.944 4.389 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.408 -5.099 3.326 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.549 -2.850 3.173 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.286 -3.919 2.646 1.00 0.00 C ATOM 0 H TRP A 20 7.144 -3.811 9.282 1.00 0.00 H new ATOM 0 HA TRP A 20 6.891 -1.986 7.038 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.346 -4.385 8.099 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.776 -3.436 6.741 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.744 -6.455 7.395 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.160 -7.142 5.338 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.356 -2.113 4.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.976 -5.924 2.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.474 -1.932 2.609 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.766 -3.809 1.685 1.00 0.00 H new ATOM 312 N VAL A 21 5.140 -0.428 7.879 1.00 0.00 N ATOM 313 CA VAL A 21 4.150 0.521 8.371 1.00 0.00 C ATOM 314 C VAL A 21 3.383 1.102 7.197 1.00 0.00 C ATOM 315 O VAL A 21 3.974 1.454 6.177 1.00 0.00 O ATOM 316 CB VAL A 21 4.749 1.685 9.193 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.096 1.757 10.565 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.264 1.576 9.335 1.00 0.00 C ATOM 0 H VAL A 21 5.650 -0.115 7.053 1.00 0.00 H new ATOM 0 HA VAL A 21 3.499 -0.040 9.042 1.00 0.00 H new ATOM 0 HB VAL A 21 4.541 2.604 8.645 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.529 2.582 11.131 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.024 1.919 10.450 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.266 0.822 11.099 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.636 2.417 9.920 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.516 0.643 9.839 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.724 1.590 8.347 1.00 0.00 H new ATOM 328 N LEU A 22 2.071 1.184 7.325 1.00 0.00 N ATOM 329 CA LEU A 22 1.260 1.698 6.249 1.00 0.00 C ATOM 330 C LEU A 22 1.020 3.180 6.333 1.00 0.00 C ATOM 331 O LEU A 22 0.861 3.770 7.402 1.00 0.00 O ATOM 332 CB LEU A 22 -0.061 0.950 6.099 1.00 0.00 C ATOM 333 CG LEU A 22 -0.315 -0.153 7.113 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.838 -1.140 7.094 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.515 0.452 8.491 1.00 0.00 C ATOM 0 H LEU A 22 1.553 0.903 8.157 1.00 0.00 H new ATOM 0 HA LEU A 22 1.851 1.521 5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.875 1.672 6.164 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.099 0.515 5.100 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.224 -0.695 6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.653 -1.930 7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.927 -1.577 6.099 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.764 -0.623 7.347 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.697 -0.343 9.214 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.378 1.007 8.778 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.370 1.127 8.471 1.00 0.00 H new