USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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+ -151:sc= -0.0245 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 161 N ALA A 12 -0.756 2.044 2.503 1.00 0.00 N ATOM 162 CA ALA A 12 0.365 1.427 1.803 1.00 0.00 C ATOM 163 C ALA A 12 1.531 1.269 2.761 1.00 0.00 C ATOM 164 O ALA A 12 1.838 2.177 3.528 1.00 0.00 O ATOM 165 CB ALA A 12 0.769 2.233 0.573 1.00 0.00 C ATOM 0 HA ALA A 12 0.058 0.443 1.449 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.607 1.744 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.074 2.295 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.064 3.237 0.877 1.00 0.00 H new ATOM 171 N TYR A 13 2.161 0.105 2.725 1.00 0.00 N ATOM 172 CA TYR A 13 3.265 -0.184 3.610 1.00 0.00 C ATOM 173 C TYR A 13 4.612 0.184 3.024 1.00 0.00 C ATOM 174 O TYR A 13 4.958 -0.203 1.908 1.00 0.00 O ATOM 175 CB TYR A 13 3.307 -1.680 3.958 1.00 0.00 C ATOM 176 CG TYR A 13 1.966 -2.403 4.094 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.756 -1.740 4.341 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.926 -3.788 3.972 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.431 -2.438 4.459 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.739 -4.487 4.088 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.435 -3.809 4.330 1.00 0.00 C ATOM 182 OH TYR A 13 -1.616 -4.504 4.446 1.00 0.00 O ATOM 0 H TYR A 13 1.921 -0.654 2.087 1.00 0.00 H new ATOM 0 HA TYR A 13 3.090 0.425 4.497 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.889 -2.189 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.849 -1.794 4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.751 -0.665 4.441 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.842 -4.329 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.353 -1.910 4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.732 -5.562 3.989 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.445 -5.462 4.328 1.00 0.00 H new ATOM 192 N VAL A 14 5.408 0.834 3.855 1.00 0.00 N ATOM 193 CA VAL A 14 6.767 1.158 3.531 1.00 0.00 C ATOM 194 C VAL A 14 7.593 0.451 4.565 1.00 0.00 C ATOM 195 O VAL A 14 7.088 0.105 5.634 1.00 0.00 O ATOM 196 CB VAL A 14 7.128 2.648 3.597 1.00 0.00 C ATOM 197 CG1 VAL A 14 8.081 3.010 2.466 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.901 3.554 3.575 1.00 0.00 C ATOM 0 H VAL A 14 5.117 1.150 4.780 1.00 0.00 H new ATOM 0 HA VAL A 14 6.942 0.862 2.497 1.00 0.00 H new ATOM 0 HB VAL A 14 7.623 2.815 4.554 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.329 4.070 2.524 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.992 2.419 2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.605 2.801 1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.217 4.596 3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.342 3.387 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.266 3.327 4.431 1.00 0.00 H new ATOM 208 N ARG A 15 8.842 0.245 4.280 1.00 0.00 N ATOM 209 CA ARG A 15 9.687 -0.410 5.233 1.00 0.00 C ATOM 210 C ARG A 15 10.462 0.620 6.015 1.00 0.00 C ATOM 211 O ARG A 15 11.496 1.126 5.579 1.00 0.00 O ATOM 212 CB ARG A 15 10.596 -1.398 4.553 1.00 0.00 C ATOM 213 CG ARG A 15 10.432 -2.786 5.117 1.00 0.00 C ATOM 214 CD ARG A 15 11.690 -3.622 4.943 1.00 0.00 C ATOM 215 NE ARG A 15 11.396 -4.957 4.427 1.00 0.00 N ATOM 216 CZ ARG A 15 11.006 -5.979 5.185 1.00 0.00 C ATOM 217 NH1 ARG A 15 10.851 -5.822 6.494 1.00 0.00 N ATOM 218 NH2 ARG A 15 10.769 -7.161 4.634 1.00 0.00 N ATOM 0 H ARG A 15 9.295 0.516 3.408 1.00 0.00 H new ATOM 0 HA ARG A 15 9.070 -0.975 5.932 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.383 -1.412 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.632 -1.079 4.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.184 -2.720 6.176 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.596 -3.282 4.624 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.372 -3.113 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.202 -3.709 5.901 1.00 0.00 H new ATOM 0 HE ARG A 15 11.496 -5.115 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.031 -4.915 6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.552 -6.609 7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.886 -7.288 3.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.470 -7.944 5.215 1.00 0.00 H new ATOM 232 N LYS A 16 9.921 0.931 7.169 1.00 0.00 N ATOM 233 CA LYS A 16 10.510 1.925 8.057 1.00 0.00 C ATOM 234 C LYS A 16 11.083 1.292 9.314 1.00 0.00 C ATOM 235 O LYS A 16 10.469 0.414 9.922 1.00 0.00 O ATOM 236 CB LYS A 16 9.497 3.010 8.428 1.00 0.00 C ATOM 237 CG LYS A 16 8.579 3.428 7.281 1.00 0.00 C ATOM 238 CD LYS A 16 7.181 3.762 7.776 1.00 0.00 C ATOM 239 CE LYS A 16 6.646 5.028 7.128 1.00 0.00 C ATOM 240 NZ LYS A 16 5.219 4.887 6.728 1.00 0.00 N ATOM 0 H LYS A 16 9.064 0.508 7.525 1.00 0.00 H new ATOM 0 HA LYS A 16 11.330 2.389 7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.885 2.652 9.256 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.036 3.887 8.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.002 4.294 6.773 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.523 2.624 6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.510 2.931 7.561 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.198 3.886 8.859 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.748 5.862 7.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.247 5.269 6.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.027 5.496 5.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.025 3.896 6.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.607 5.170 7.520 1.00 0.00 H new ATOM 254 N ASP A 17 12.268 1.747 9.691 1.00 0.00 N ATOM 255 CA ASP A 17 12.946 1.237 10.870 1.00 0.00 C ATOM 256 C ASP A 17 13.123 -0.268 10.755 1.00 0.00 C ATOM 257 O ASP A 17 13.130 -0.991 11.752 1.00 0.00 O ATOM 258 CB ASP A 17 12.140 1.585 12.113 1.00 0.00 C ATOM 259 CG ASP A 17 12.800 1.116 13.395 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.909 1.600 13.703 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.208 0.264 14.090 1.00 0.00 O ATOM 0 H ASP A 17 12.782 2.474 9.193 1.00 0.00 H new ATOM 0 HA ASP A 17 13.931 1.697 10.949 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.998 2.665 12.157 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.150 1.136 12.035 1.00 0.00 H new ATOM 266 N GLY A 18 13.257 -0.729 9.521 1.00 0.00 N ATOM 267 CA GLY A 18 13.422 -2.145 9.273 1.00 0.00 C ATOM 268 C GLY A 18 12.120 -2.917 9.401 1.00 0.00 C ATOM 269 O GLY A 18 12.114 -4.145 9.324 1.00 0.00 O ATOM 0 H GLY A 18 13.254 -0.145 8.685 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.829 -2.290 8.272 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.151 -2.550 9.975 1.00 0.00 H new ATOM 273 N GLU A 19 11.011 -2.201 9.599 1.00 0.00 N ATOM 274 CA GLU A 19 9.724 -2.817 9.736 1.00 0.00 C ATOM 275 C GLU A 19 8.747 -2.247 8.738 1.00 0.00 C ATOM 276 O GLU A 19 8.942 -1.162 8.196 1.00 0.00 O ATOM 277 CB GLU A 19 9.193 -2.621 11.146 1.00 0.00 C ATOM 278 CG GLU A 19 10.153 -3.129 12.187 1.00 0.00 C ATOM 279 CD GLU A 19 9.504 -3.336 13.542 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.971 -2.354 14.100 1.00 0.00 O ATOM 281 OE2 GLU A 19 9.530 -4.479 14.043 1.00 0.00 O ATOM 0 H GLU A 19 10.998 -1.183 9.666 1.00 0.00 H new ATOM 0 HA GLU A 19 9.837 -3.884 9.541 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.001 -1.562 11.317 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.239 -3.139 11.249 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.582 -4.072 11.848 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.977 -2.422 12.289 1.00 0.00 H new ATOM 288 N TRP A 20 7.700 -2.995 8.507 1.00 0.00 N ATOM 289 CA TRP A 20 6.672 -2.595 7.577 1.00 0.00 C ATOM 290 C TRP A 20 5.648 -1.697 8.268 1.00 0.00 C ATOM 291 O TRP A 20 4.993 -2.114 9.223 1.00 0.00 O ATOM 292 CB TRP A 20 5.967 -3.832 7.019 1.00 0.00 C ATOM 293 CG TRP A 20 6.800 -4.603 6.060 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.280 -5.872 6.204 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.251 -4.138 4.801 1.00 0.00 C ATOM 296 NE1 TRP A 20 8.012 -6.222 5.095 1.00 0.00 N ATOM 297 CE2 TRP A 20 8.010 -5.169 4.217 1.00 0.00 C ATOM 298 CE3 TRP A 20 7.085 -2.943 4.113 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.603 -5.035 2.967 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.672 -2.810 2.879 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.425 -3.848 2.313 1.00 0.00 C ATOM 0 H TRP A 20 7.534 -3.896 8.956 1.00 0.00 H new ATOM 0 HA TRP A 20 7.138 -2.041 6.762 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.682 -4.482 7.846 1.00 0.00 H new ATOM 0 HB3 TRP A 20 5.046 -3.524 6.523 1.00 0.00 H new ATOM 0 HD1 TRP A 20 7.110 -6.506 7.061 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.479 -7.117 4.949 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.507 -2.136 4.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.181 -5.836 2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.551 -1.886 2.333 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.874 -3.707 1.341 1.00 0.00 H new ATOM 312 N VAL A 21 5.485 -0.482 7.762 1.00 0.00 N ATOM 313 CA VAL A 21 4.507 0.445 8.316 1.00 0.00 C ATOM 314 C VAL A 21 3.749 1.111 7.185 1.00 0.00 C ATOM 315 O VAL A 21 4.329 1.442 6.151 1.00 0.00 O ATOM 316 CB VAL A 21 5.121 1.540 9.215 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.320 1.674 10.502 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.587 1.261 9.531 1.00 0.00 C ATOM 0 H VAL A 21 6.015 -0.116 6.971 1.00 0.00 H new ATOM 0 HA VAL A 21 3.847 -0.150 8.948 1.00 0.00 H new ATOM 0 HB VAL A 21 5.078 2.480 8.665 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.763 2.449 11.127 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.291 1.944 10.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.331 0.725 11.038 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.980 2.055 10.166 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.672 0.306 10.050 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.158 1.222 8.603 1.00 0.00 H new ATOM 328 N LEU A 22 2.452 1.282 7.364 1.00 0.00 N ATOM 329 CA LEU A 22 1.639 1.881 6.334 1.00 0.00 C ATOM 330 C LEU A 22 1.499 3.369 6.475 1.00 0.00 C ATOM 331 O LEU A 22 1.413 3.928 7.569 1.00 0.00 O ATOM 332 CB LEU A 22 0.265 1.225 6.219 1.00 0.00 C ATOM 333 CG LEU A 22 -0.027 0.119 7.219 1.00 0.00 C ATOM 334 CD1 LEU A 22 1.069 -0.927 7.158 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.166 0.711 8.611 1.00 0.00 C ATOM 0 H LEU A 22 1.946 1.015 8.209 1.00 0.00 H new ATOM 0 HA LEU A 22 2.182 1.696 5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.496 1.998 6.329 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.162 0.816 5.214 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.969 -0.370 6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.857 -1.719 7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.113 -1.350 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.026 -0.465 7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.375 -0.085 9.326 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.762 1.212 8.888 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.984 1.431 8.620 1.00 0.00 H new