USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 93 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 15 GLN : amide:sc= -0.0215 X(o=-0.022,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 143:sc= 0.0182 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -0.438 0.391 7.719 1.00 0.00 N ATOM 225 CA GLN A 15 0.342 -0.796 7.432 1.00 0.00 C ATOM 226 C GLN A 15 0.215 -1.296 5.994 1.00 0.00 C ATOM 227 O GLN A 15 1.246 -1.481 5.357 1.00 0.00 O ATOM 228 CB GLN A 15 0.038 -1.869 8.477 1.00 0.00 C ATOM 229 CG GLN A 15 1.093 -2.981 8.452 1.00 0.00 C ATOM 230 CD GLN A 15 0.699 -4.132 9.367 1.00 0.00 C ATOM 231 OE1 GLN A 15 1.396 -4.445 10.325 1.00 0.00 O ATOM 232 NE2 GLN A 15 -0.428 -4.774 9.075 1.00 0.00 N ATOM 0 HA GLN A 15 1.395 -0.526 7.508 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.006 -1.417 9.468 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.948 -2.295 8.289 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.215 -3.348 7.433 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.057 -2.579 8.763 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.984 -4.487 8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.736 -5.553 9.656 1.00 0.00 H new ATOM 241 N LYS A 16 -0.989 -1.520 5.455 1.00 0.00 N ATOM 242 CA LYS A 16 -1.248 -1.784 4.046 1.00 0.00 C ATOM 243 C LYS A 16 -0.330 -0.961 3.137 1.00 0.00 C ATOM 244 O LYS A 16 0.125 -1.479 2.123 1.00 0.00 O ATOM 245 CB LYS A 16 -2.758 -1.618 3.738 1.00 0.00 C ATOM 246 CG LYS A 16 -3.145 -0.697 2.567 1.00 0.00 C ATOM 247 CD LYS A 16 -2.933 -1.357 1.199 1.00 0.00 C ATOM 248 CE LYS A 16 -4.168 -2.153 0.765 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.922 -2.865 -0.501 1.00 0.00 N ATOM 0 H LYS A 16 -1.840 -1.521 6.017 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.000 -2.822 3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.172 -2.607 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.246 -1.242 4.637 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.191 -0.408 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.555 0.218 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.711 -0.592 0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.068 -2.019 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.435 -2.869 1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.016 -1.479 0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.395 -3.791 -0.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.298 -2.305 -1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.899 -3.002 -0.629 1.00 0.00 H new ATOM 263 N LEU A 17 -0.024 0.293 3.486 1.00 0.00 N ATOM 264 CA LEU A 17 0.800 1.123 2.625 1.00 0.00 C ATOM 265 C LEU A 17 2.198 0.517 2.565 1.00 0.00 C ATOM 266 O LEU A 17 2.727 0.244 1.487 1.00 0.00 O ATOM 267 CB LEU A 17 0.796 2.584 3.108 1.00 0.00 C ATOM 268 CG LEU A 17 -0.465 3.341 2.648 1.00 0.00 C ATOM 269 CD1 LEU A 17 -0.655 4.621 3.472 1.00 0.00 C ATOM 270 CD2 LEU A 17 -0.376 3.739 1.166 1.00 0.00 C ATOM 0 H LEU A 17 -0.333 0.743 4.347 1.00 0.00 H new ATOM 0 HA LEU A 17 0.395 1.146 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.855 2.606 4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.683 3.093 2.730 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.309 2.666 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.550 5.142 3.133 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.762 4.363 4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.212 5.268 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.283 4.271 0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.488 4.386 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.270 2.843 0.554 1.00 0.00 H new ATOM 282 N VAL A 18 2.757 0.245 3.742 1.00 0.00 N ATOM 283 CA VAL A 18 4.057 -0.380 3.870 1.00 0.00 C ATOM 284 C VAL A 18 4.039 -1.768 3.225 1.00 0.00 C ATOM 285 O VAL A 18 4.854 -2.060 2.357 1.00 0.00 O ATOM 286 CB VAL A 18 4.511 -0.402 5.337 1.00 0.00 C ATOM 287 CG1 VAL A 18 5.792 -1.226 5.529 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.755 1.025 5.848 1.00 0.00 C ATOM 0 H VAL A 18 2.312 0.456 4.635 1.00 0.00 H new ATOM 0 HA VAL A 18 4.798 0.211 3.332 1.00 0.00 H new ATOM 0 HB VAL A 18 3.709 -0.870 5.908 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.078 -1.215 6.581 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.614 -2.254 5.212 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.595 -0.795 4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.076 0.989 6.889 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.530 1.500 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.833 1.601 5.772 1.00 0.00 H new ATOM 298 N PHE A 19 3.109 -2.622 3.650 1.00 0.00 N ATOM 299 CA PHE A 19 2.950 -3.993 3.182 1.00 0.00 C ATOM 300 C PHE A 19 2.859 -4.060 1.655 1.00 0.00 C ATOM 301 O PHE A 19 3.601 -4.803 1.016 1.00 0.00 O ATOM 302 CB PHE A 19 1.708 -4.600 3.845 1.00 0.00 C ATOM 303 CG PHE A 19 1.234 -5.899 3.225 1.00 0.00 C ATOM 304 CD1 PHE A 19 1.938 -7.093 3.469 1.00 0.00 C ATOM 305 CD2 PHE A 19 0.141 -5.901 2.337 1.00 0.00 C ATOM 306 CE1 PHE A 19 1.536 -8.287 2.846 1.00 0.00 C ATOM 307 CE2 PHE A 19 -0.257 -7.094 1.712 1.00 0.00 C ATOM 308 CZ PHE A 19 0.439 -8.288 1.968 1.00 0.00 C ATOM 0 H PHE A 19 2.420 -2.365 4.357 1.00 0.00 H new ATOM 0 HA PHE A 19 3.829 -4.572 3.464 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.923 -4.773 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.897 -3.874 3.800 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.788 -7.092 4.135 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.392 -4.983 2.136 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.071 -9.205 3.042 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.098 -7.094 1.034 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.131 -9.206 1.490 1.00 0.00 H new ATOM 318 N PHE A 20 1.946 -3.292 1.059 1.00 0.00 N ATOM 319 CA PHE A 20 1.748 -3.307 -0.379 1.00 0.00 C ATOM 320 C PHE A 20 3.014 -2.830 -1.074 1.00 0.00 C ATOM 321 O PHE A 20 3.489 -3.461 -2.016 1.00 0.00 O ATOM 322 CB PHE A 20 0.557 -2.431 -0.776 1.00 0.00 C ATOM 323 CG PHE A 20 -0.069 -2.813 -2.100 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.914 -3.938 -2.169 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.182 -2.055 -3.258 1.00 0.00 C ATOM 326 CE1 PHE A 20 -1.525 -4.288 -3.384 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.429 -2.407 -4.474 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.286 -3.520 -4.537 1.00 0.00 C ATOM 0 H PHE A 20 1.331 -2.650 1.560 1.00 0.00 H new ATOM 0 HA PHE A 20 1.531 -4.328 -0.692 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.202 -2.490 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.883 -1.392 -0.825 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.092 -4.533 -1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.844 -1.203 -3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.178 -5.147 -3.433 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.240 -1.821 -5.362 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.760 -3.785 -5.470 1.00 0.00 H new ATOM 338 N ALA A 21 3.575 -1.717 -0.592 1.00 0.00 N ATOM 339 CA ALA A 21 4.801 -1.192 -1.160 1.00 0.00 C ATOM 340 C ALA A 21 5.929 -2.214 -1.064 1.00 0.00 C ATOM 341 O ALA A 21 6.729 -2.318 -1.983 1.00 0.00 O ATOM 342 CB ALA A 21 5.209 0.085 -0.424 1.00 0.00 C ATOM 0 H ALA A 21 3.197 -1.173 0.183 1.00 0.00 H new ATOM 0 HA ALA A 21 4.620 -0.970 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.131 0.475 -0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.419 0.830 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.368 -0.138 0.631 1.00 0.00 H new ATOM 348 N GLU A 22 5.999 -2.972 0.032 1.00 0.00 N ATOM 349 CA GLU A 22 6.920 -4.085 0.187 1.00 0.00 C ATOM 350 C GLU A 22 6.676 -5.118 -0.899 1.00 0.00 C ATOM 351 O GLU A 22 7.594 -5.523 -1.605 1.00 0.00 O ATOM 352 CB GLU A 22 6.736 -4.719 1.580 1.00 0.00 C ATOM 353 CG GLU A 22 7.876 -4.423 2.555 1.00 0.00 C ATOM 354 CD GLU A 22 9.104 -5.281 2.287 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.980 -6.501 2.261 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.300 -4.652 2.407 1.00 0.00 O ATOM 0 H GLU A 22 5.404 -2.822 0.847 1.00 0.00 H new ATOM 0 HA GLU A 22 7.943 -3.721 0.095 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.801 -4.360 2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.640 -5.799 1.466 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.149 -3.370 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.532 -4.594 3.575 1.00 0.00 H new ATOM 364 N ASP A 23 5.424 -5.549 -1.007 1.00 0.00 N ATOM 365 CA ASP A 23 5.016 -6.579 -1.946 1.00 0.00 C ATOM 366 C ASP A 23 5.446 -6.206 -3.363 1.00 0.00 C ATOM 367 O ASP A 23 6.046 -7.014 -4.065 1.00 0.00 O ATOM 368 CB ASP A 23 3.500 -6.791 -1.857 1.00 0.00 C ATOM 369 CG ASP A 23 3.074 -8.008 -2.662 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.842 -7.877 -3.859 1.00 0.00 O ATOM 371 OD2 ASP A 23 2.830 -9.142 -1.948 1.00 0.00 O ATOM 0 H ASP A 23 4.659 -5.187 -0.438 1.00 0.00 H new ATOM 0 HA ASP A 23 5.507 -7.518 -1.689 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.207 -6.919 -0.815 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.983 -5.906 -2.227 1.00 0.00 H new ATOM 377 N VAL A 24 5.159 -4.968 -3.762 1.00 0.00 N ATOM 378 CA VAL A 24 5.574 -4.430 -5.047 1.00 0.00 C ATOM 379 C VAL A 24 7.094 -4.290 -5.119 1.00 0.00 C ATOM 380 O VAL A 24 7.730 -4.705 -6.087 1.00 0.00 O ATOM 381 CB VAL A 24 4.844 -3.099 -5.300 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.397 -2.397 -6.545 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.336 -3.338 -5.468 1.00 0.00 C ATOM 0 H VAL A 24 4.627 -4.308 -3.194 1.00 0.00 H new ATOM 0 HA VAL A 24 5.297 -5.123 -5.842 1.00 0.00 H new ATOM 0 HB VAL A 24 5.011 -2.457 -4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.864 -1.459 -6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.458 -2.192 -6.406 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.263 -3.040 -7.415 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.834 -2.387 -5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.165 -4.003 -6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.937 -3.795 -4.562 1.00 0.00 H new ATOM 393 N GLY A 25 7.667 -3.672 -4.093 1.00 0.00 N ATOM 394 CA GLY A 25 9.062 -3.277 -4.031 1.00 0.00 C ATOM 395 C GLY A 25 9.941 -4.497 -4.241 1.00 0.00 C ATOM 396 O GLY A 25 10.753 -4.540 -5.164 1.00 0.00 O ATOM 0 H GLY A 25 7.149 -3.424 -3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.273 -2.527 -4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.280 -2.820 -3.066 1.00 0.00 H new ATOM 400 N SER A 26 9.713 -5.536 -3.439 1.00 0.00 N ATOM 401 CA SER A 26 10.423 -6.794 -3.545 1.00 0.00 C ATOM 402 C SER A 26 9.845 -7.688 -4.643 1.00 0.00 C ATOM 403 O SER A 26 9.930 -8.910 -4.546 1.00 0.00 O ATOM 404 CB SER A 26 10.410 -7.484 -2.178 1.00 0.00 C ATOM 405 OG SER A 26 10.872 -6.591 -1.179 1.00 0.00 O ATOM 0 H SER A 26 9.020 -5.520 -2.691 1.00 0.00 H new ATOM 0 HA SER A 26 11.455 -6.598 -3.837 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.400 -7.818 -1.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.042 -8.372 -2.204 1.00 0.00 H new ATOM 0 HG SER A 26 10.859 -7.040 -0.308 1.00 0.00 H new