USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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= -0.2 F(o=-1.2,f=-0.2) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.193 F(o=-1.4!,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= -0.804 (180deg=-1.06) USER MOD ----------------------------------------------------------------- ATOM 198 N TYR A 19 0.012 -0.457 -0.266 1.00 0.00 N ATOM 199 CA TYR A 19 -0.513 -1.655 -0.966 1.00 0.00 C ATOM 200 C TYR A 19 -1.724 -2.239 -0.214 1.00 0.00 C ATOM 201 O TYR A 19 -2.733 -2.529 -0.846 1.00 0.00 O ATOM 202 CB TYR A 19 0.602 -2.702 -1.055 1.00 0.00 C ATOM 203 CG TYR A 19 0.582 -3.599 -2.281 1.00 0.00 C ATOM 204 CD1 TYR A 19 -0.342 -4.671 -2.337 1.00 0.00 C ATOM 205 CD2 TYR A 19 1.567 -3.398 -3.273 1.00 0.00 C ATOM 206 CE1 TYR A 19 -0.279 -5.554 -3.434 1.00 0.00 C ATOM 207 CE2 TYR A 19 1.630 -4.290 -4.366 1.00 0.00 C ATOM 208 CZ TYR A 19 0.697 -5.344 -4.433 1.00 0.00 C ATOM 209 OH TYR A 19 0.701 -6.165 -5.519 1.00 0.00 O ATOM 0 HA TYR A 19 -0.841 -1.372 -1.966 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.561 -2.185 -1.024 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.551 -3.333 -0.168 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.077 -4.809 -1.558 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.262 -2.575 -3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.969 -6.381 -3.510 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.378 -4.167 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 19 1.426 -5.903 -6.124 1.00 0.00 H new ATOM 212 N HIS A 20 -1.667 -2.278 1.117 1.00 0.00 N ATOM 213 CA HIS A 20 -2.806 -2.732 1.962 1.00 0.00 C ATOM 214 C HIS A 20 -3.917 -1.663 2.121 1.00 0.00 C ATOM 215 O HIS A 20 -5.039 -1.966 2.512 1.00 0.00 O ATOM 216 CB HIS A 20 -2.350 -3.327 3.309 1.00 0.00 C ATOM 217 CG HIS A 20 -1.973 -2.425 4.499 1.00 0.00 C ATOM 218 ND1 HIS A 20 -2.487 -1.253 4.842 1.00 0.00 N flip ATOM 219 CD2 HIS A 20 -1.148 -2.781 5.485 1.00 0.00 C flip ATOM 220 CE1 HIS A 20 -1.938 -0.852 5.987 1.00 0.00 C flip ATOM 221 NE2 HIS A 20 -1.147 -1.837 6.410 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.843 -2.001 1.651 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.269 -3.551 1.412 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.148 -3.986 3.651 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.484 -3.956 3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.573 -3.694 5.522 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.103 0.094 6.480 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -0.633 -1.859 7.290 1.00 0.00 H new ATOM 225 N LEU A 21 -3.592 -0.426 1.762 1.00 0.00 N ATOM 226 CA LEU A 21 -4.470 0.756 1.847 1.00 0.00 C ATOM 227 C LEU A 21 -5.468 0.782 0.690 1.00 0.00 C ATOM 228 O LEU A 21 -6.671 0.937 0.921 1.00 0.00 O ATOM 229 CB LEU A 21 -3.586 2.018 1.881 1.00 0.00 C ATOM 230 CG LEU A 21 -4.330 3.339 1.684 1.00 0.00 C ATOM 231 CD1 LEU A 21 -5.244 3.671 2.871 1.00 0.00 C ATOM 232 CD2 LEU A 21 -3.338 4.465 1.412 1.00 0.00 C ATOM 0 H LEU A 21 -2.671 -0.200 1.386 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.064 0.716 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.065 2.052 2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.824 1.929 1.107 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.980 3.230 0.815 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.751 4.618 2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.984 2.880 2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.646 3.751 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.879 5.401 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.657 4.562 2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.768 4.238 0.511 1.00 0.00 H new ATOM 234 N GLU A 22 -4.957 0.514 -0.507 1.00 0.00 N ATOM 235 CA GLU A 22 -5.800 0.419 -1.725 1.00 0.00 C ATOM 236 C GLU A 22 -6.905 -0.647 -1.568 1.00 0.00 C ATOM 237 O GLU A 22 -8.037 -0.403 -1.965 1.00 0.00 O ATOM 238 CB GLU A 22 -4.905 0.239 -2.968 1.00 0.00 C ATOM 239 CG GLU A 22 -4.548 -1.199 -3.395 1.00 0.00 C ATOM 240 CD GLU A 22 -5.648 -1.880 -4.228 1.00 0.00 C ATOM 241 OE1 GLU A 22 -6.633 -1.292 -4.661 1.00 0.00 O ATOM 242 OE2 GLU A 22 -5.483 -3.187 -4.483 1.00 0.00 O ATOM 0 H GLU A 22 -3.963 0.356 -0.675 1.00 0.00 H new ATOM 0 HA GLU A 22 -6.343 1.353 -1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.399 0.725 -3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.974 0.777 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.624 -1.180 -3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.354 -1.797 -2.505 1.00 0.00 H new ATOM 245 N ASN A 23 -6.613 -1.675 -0.774 1.00 0.00 N ATOM 246 CA ASN A 23 -7.576 -2.733 -0.426 1.00 0.00 C ATOM 247 C ASN A 23 -8.807 -2.147 0.297 1.00 0.00 C ATOM 248 O ASN A 23 -9.938 -2.409 -0.119 1.00 0.00 O ATOM 249 CB ASN A 23 -6.909 -3.809 0.453 1.00 0.00 C ATOM 250 CG ASN A 23 -7.706 -5.111 0.598 1.00 0.00 C ATOM 251 OD1 ASN A 23 -9.019 -5.081 0.439 1.00 0.00 O flip ATOM 252 ND2 ASN A 23 -7.165 -6.175 0.836 1.00 0.00 N flip ATOM 0 H ASN A 23 -5.695 -1.804 -0.347 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.911 -3.196 -1.354 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.931 -4.044 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.739 -3.392 1.446 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.154 -6.216 0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.723 -7.026 0.910 1.00 0.00 H new ATOM 256 N GLU A 24 -8.569 -1.333 1.312 1.00 0.00 N ATOM 257 CA GLU A 24 -9.657 -0.665 2.055 1.00 0.00 C ATOM 258 C GLU A 24 -10.414 0.324 1.149 1.00 0.00 C ATOM 259 O GLU A 24 -11.608 0.112 0.954 1.00 0.00 O ATOM 260 CB GLU A 24 -9.148 0.019 3.328 1.00 0.00 C ATOM 261 CG GLU A 24 -10.327 0.554 4.157 1.00 0.00 C ATOM 262 CD GLU A 24 -10.231 0.090 5.598 1.00 0.00 C ATOM 263 OE1 GLU A 24 -10.711 -0.971 5.992 1.00 0.00 O ATOM 264 OE2 GLU A 24 -9.555 0.899 6.443 1.00 0.00 O ATOM 0 H GLU A 24 -7.633 -1.110 1.651 1.00 0.00 H new ATOM 0 HA GLU A 24 -10.358 -1.438 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.569 -0.688 3.922 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.478 0.838 3.066 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.337 1.643 4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.267 0.212 3.723 1.00 0.00 H new ATOM 267 N VAL A 25 -9.695 1.271 0.551 1.00 0.00 N ATOM 268 CA VAL A 25 -10.225 2.234 -0.443 1.00 0.00 C ATOM 269 C VAL A 25 -11.161 1.541 -1.457 1.00 0.00 C ATOM 270 O VAL A 25 -12.263 2.032 -1.702 1.00 0.00 O ATOM 271 CB VAL A 25 -9.069 2.987 -1.143 1.00 0.00 C ATOM 272 CG1 VAL A 25 -9.576 4.050 -2.134 1.00 0.00 C ATOM 273 CG2 VAL A 25 -8.165 3.700 -0.136 1.00 0.00 C ATOM 0 H VAL A 25 -8.702 1.403 0.741 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.827 2.973 0.086 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.512 2.218 -1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.726 4.550 -2.598 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.180 3.571 -2.904 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.182 4.784 -1.602 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.366 4.217 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.751 4.423 0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.733 2.968 0.547 1.00 0.00 H new ATOM 275 N ALA A 26 -10.785 0.324 -1.859 1.00 0.00 N ATOM 276 CA ALA A 26 -11.623 -0.552 -2.692 1.00 0.00 C ATOM 277 C ALA A 26 -12.948 -0.942 -2.004 1.00 0.00 C ATOM 278 O ALA A 26 -13.953 -0.290 -2.279 1.00 0.00 O ATOM 279 CB ALA A 26 -10.821 -1.771 -3.165 1.00 0.00 C ATOM 0 H ALA A 26 -9.884 -0.087 -1.615 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.917 0.015 -3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.456 -2.408 -3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.965 -1.438 -3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.471 -2.334 -2.300 1.00 0.00 H new ATOM 281 N ARG A 27 -12.900 -1.817 -0.994 1.00 0.00 N ATOM 282 CA ARG A 27 -14.080 -2.251 -0.203 1.00 0.00 C ATOM 283 C ARG A 27 -14.952 -1.064 0.269 1.00 0.00 C ATOM 284 O ARG A 27 -16.164 -1.089 0.094 1.00 0.00 O ATOM 285 CB ARG A 27 -13.562 -3.077 0.986 1.00 0.00 C ATOM 286 CG ARG A 27 -14.587 -4.040 1.626 1.00 0.00 C ATOM 287 CD ARG A 27 -14.579 -5.440 1.000 1.00 0.00 C ATOM 288 NE ARG A 27 -15.385 -5.452 -0.226 1.00 0.00 N ATOM 289 CZ ARG A 27 -16.249 -6.407 -0.595 1.00 0.00 C ATOM 290 NH1 ARG A 27 -15.893 -7.684 -0.655 1.00 0.00 N ATOM 291 NH2 ARG A 27 -17.250 -6.054 -1.386 1.00 0.00 N ATOM 0 H ARG A 27 -12.031 -2.257 -0.690 1.00 0.00 H new ATOM 0 HA ARG A 27 -14.735 -2.854 -0.833 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.702 -3.658 0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.206 -2.391 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -14.378 -4.125 2.692 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.585 -3.613 1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.556 -5.739 0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -14.974 -6.166 1.711 1.00 0.00 H new ATOM 0 HE ARG A 27 -15.277 -4.658 -0.857 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -14.940 -7.960 -0.417 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.572 -8.390 -0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.341 -5.085 -1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.930 -6.751 -1.690 1.00 0.00 H new ATOM 298 N LEU A 28 -14.290 0.042 0.616 1.00 0.00 N ATOM 299 CA LEU A 28 -14.874 1.356 0.953 1.00 0.00 C ATOM 300 C LEU A 28 -15.682 1.985 -0.204 1.00 0.00 C ATOM 301 O LEU A 28 -16.858 2.291 -0.050 1.00 0.00 O ATOM 302 CB LEU A 28 -13.730 2.269 1.459 1.00 0.00 C ATOM 303 CG LEU A 28 -13.956 3.778 1.317 1.00 0.00 C ATOM 304 CD1 LEU A 28 -15.063 4.282 2.248 1.00 0.00 C ATOM 305 CD2 LEU A 28 -12.657 4.544 1.592 1.00 0.00 C ATOM 0 H LEU A 28 -13.272 0.052 0.675 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.615 1.226 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -13.554 2.046 2.511 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.819 2.007 0.921 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.274 3.960 0.290 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.190 5.356 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.998 3.774 2.010 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.791 4.075 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.836 5.614 1.487 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.317 4.331 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.893 4.232 0.880 1.00 0.00 H new ATOM 307 N LYS A 29 -15.029 2.229 -1.336 1.00 0.00 N ATOM 308 CA LYS A 29 -15.700 2.793 -2.530 1.00 0.00 C ATOM 309 C LYS A 29 -16.798 1.871 -3.100 1.00 0.00 C ATOM 310 O LYS A 29 -17.838 2.361 -3.533 1.00 0.00 O ATOM 311 CB LYS A 29 -14.696 3.225 -3.593 1.00 0.00 C ATOM 312 CG LYS A 29 -13.949 4.476 -3.122 1.00 0.00 C ATOM 313 CD LYS A 29 -13.044 5.009 -4.236 1.00 0.00 C ATOM 314 CE LYS A 29 -12.293 6.259 -3.787 1.00 0.00 C ATOM 315 NZ LYS A 29 -11.538 6.808 -4.925 1.00 0.00 N ATOM 0 H LYS A 29 -14.033 2.049 -1.464 1.00 0.00 H new ATOM 0 HA LYS A 29 -16.217 3.692 -2.193 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.988 2.419 -3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.211 3.430 -4.531 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.664 5.244 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.352 4.241 -2.241 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.331 4.238 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.644 5.239 -5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.995 7.002 -3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.615 6.016 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.025 7.660 -4.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.859 6.098 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.196 7.054 -5.692 1.00 0.00 H new ATOM 320 N LYS A 30 -16.656 0.565 -2.837 1.00 0.00 N ATOM 321 CA LYS A 30 -17.717 -0.439 -3.086 1.00 0.00 C ATOM 322 C LYS A 30 -18.964 -0.224 -2.212 1.00 0.00 C ATOM 323 O LYS A 30 -20.054 -0.677 -2.561 1.00 0.00 O ATOM 324 CB LYS A 30 -17.185 -1.867 -2.915 1.00 0.00 C ATOM 325 CG LYS A 30 -16.572 -2.508 -4.169 1.00 0.00 C ATOM 326 CD LYS A 30 -15.108 -2.143 -4.455 1.00 0.00 C ATOM 327 CE LYS A 30 -14.931 -0.995 -5.459 1.00 0.00 C ATOM 328 NZ LYS A 30 -13.629 -0.358 -5.246 1.00 0.00 N ATOM 0 H LYS A 30 -15.803 0.167 -2.445 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.025 -0.300 -4.122 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -16.431 -1.862 -2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.002 -2.500 -2.569 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -16.645 -3.591 -4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.174 -2.222 -5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.624 -1.869 -3.518 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -14.593 -3.025 -4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.000 -1.375 -6.478 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.730 -0.264 -5.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.341 0.141 -6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.699 0.321 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.921 -1.084 -5.014 1.00 0.00 H new