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 K(o=0,f=-0.94) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= 0.26 (180deg=0.0929) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -1.179 2.062 7.208 1.00 0.00 N ATOM 225 CA GLN A 15 -0.664 0.763 6.842 1.00 0.00 C ATOM 226 C GLN A 15 -0.598 0.524 5.344 1.00 0.00 C ATOM 227 O GLN A 15 0.393 -0.019 4.876 1.00 0.00 O ATOM 228 CB GLN A 15 -1.330 -0.342 7.665 1.00 0.00 C ATOM 229 CG GLN A 15 -2.688 -0.807 7.134 1.00 0.00 C ATOM 230 CD GLN A 15 -3.292 -1.885 8.031 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.680 -2.330 8.994 1.00 0.00 O ATOM 232 NE2 GLN A 15 -4.508 -2.321 7.720 1.00 0.00 N ATOM 0 HA GLN A 15 0.390 0.735 7.117 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.659 -1.200 7.706 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.458 0.013 8.688 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.368 0.043 7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.572 -1.195 6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.997 -1.935 6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.952 -3.042 8.288 1.00 0.00 H new ATOM 241 N LYS A 16 -1.580 0.953 4.559 1.00 0.00 N ATOM 242 CA LYS A 16 -1.552 0.748 3.116 1.00 0.00 C ATOM 243 C LYS A 16 -0.269 1.342 2.530 1.00 0.00 C ATOM 244 O LYS A 16 0.320 0.760 1.622 1.00 0.00 O ATOM 245 CB LYS A 16 -2.860 1.223 2.434 1.00 0.00 C ATOM 246 CG LYS A 16 -2.786 2.510 1.592 1.00 0.00 C ATOM 247 CD LYS A 16 -2.454 2.237 0.114 1.00 0.00 C ATOM 248 CE LYS A 16 -3.700 1.922 -0.735 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.728 0.527 -1.210 1.00 0.00 N ATOM 0 H LYS A 16 -2.406 1.445 4.898 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.520 -0.320 2.903 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.217 0.419 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.612 1.369 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.739 3.035 1.655 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.029 3.172 2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.946 3.106 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.758 1.400 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.595 2.119 -0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.729 2.594 -1.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.302 0.466 -2.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.759 0.210 -1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.143 -0.081 -0.476 1.00 0.00 H new ATOM 263 N LEU A 17 0.214 2.461 3.084 1.00 0.00 N ATOM 264 CA LEU A 17 1.368 3.144 2.508 1.00 0.00 C ATOM 265 C LEU A 17 2.644 2.355 2.807 1.00 0.00 C ATOM 266 O LEU A 17 3.659 2.552 2.145 1.00 0.00 O ATOM 267 CB LEU A 17 1.443 4.623 2.946 1.00 0.00 C ATOM 268 CG LEU A 17 1.469 5.605 1.760 1.00 0.00 C ATOM 269 CD1 LEU A 17 1.136 7.023 2.244 1.00 0.00 C ATOM 270 CD2 LEU A 17 2.833 5.615 1.064 1.00 0.00 C ATOM 0 H LEU A 17 -0.173 2.904 3.918 1.00 0.00 H new ATOM 0 HA LEU A 17 1.254 3.176 1.424 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.586 4.852 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.337 4.771 3.552 1.00 0.00 H new ATOM 0 HG LEU A 17 0.721 5.272 1.041 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.157 7.710 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.143 7.030 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.872 7.337 2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.812 6.320 0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.602 5.916 1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.057 4.617 0.688 1.00 0.00 H new ATOM 282 N VAL A 18 2.582 1.439 3.780 1.00 0.00 N ATOM 283 CA VAL A 18 3.673 0.559 4.143 1.00 0.00 C ATOM 284 C VAL A 18 3.479 -0.796 3.455 1.00 0.00 C ATOM 285 O VAL A 18 4.295 -1.211 2.640 1.00 0.00 O ATOM 286 CB VAL A 18 3.763 0.470 5.673 1.00 0.00 C ATOM 287 CG1 VAL A 18 4.722 -0.631 6.142 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.217 1.819 6.248 1.00 0.00 C ATOM 0 H VAL A 18 1.745 1.294 4.345 1.00 0.00 H new ATOM 0 HA VAL A 18 4.630 0.949 3.797 1.00 0.00 H new ATOM 0 HB VAL A 18 2.767 0.217 6.038 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.748 -0.651 7.232 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.378 -1.596 5.770 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.722 -0.430 5.759 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.279 1.749 7.334 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.197 2.075 5.844 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.498 2.592 5.974 1.00 0.00 H new ATOM 298 N PHE A 19 2.382 -1.484 3.775 1.00 0.00 N ATOM 299 CA PHE A 19 2.043 -2.805 3.273 1.00 0.00 C ATOM 300 C PHE A 19 2.015 -2.824 1.747 1.00 0.00 C ATOM 301 O PHE A 19 2.571 -3.741 1.146 1.00 0.00 O ATOM 302 CB PHE A 19 0.697 -3.273 3.847 1.00 0.00 C ATOM 303 CG PHE A 19 0.767 -3.854 5.250 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.972 -3.019 6.365 1.00 0.00 C ATOM 305 CD2 PHE A 19 0.590 -5.239 5.446 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.945 -3.552 7.665 1.00 0.00 C ATOM 307 CE2 PHE A 19 0.574 -5.773 6.746 1.00 0.00 C ATOM 308 CZ PHE A 19 0.736 -4.928 7.857 1.00 0.00 C ATOM 0 H PHE A 19 1.681 -1.116 4.418 1.00 0.00 H new ATOM 0 HA PHE A 19 2.817 -3.498 3.602 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.008 -2.429 3.853 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.275 -4.024 3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.151 -1.964 6.220 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.466 -5.892 4.594 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.085 -2.903 8.517 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.437 -6.834 6.891 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.700 -5.335 8.857 1.00 0.00 H new ATOM 318 N PHE A 20 1.366 -1.851 1.098 1.00 0.00 N ATOM 319 CA PHE A 20 1.283 -1.864 -0.354 1.00 0.00 C ATOM 320 C PHE A 20 2.677 -1.690 -0.944 1.00 0.00 C ATOM 321 O PHE A 20 3.088 -2.460 -1.807 1.00 0.00 O ATOM 322 CB PHE A 20 0.326 -0.786 -0.870 1.00 0.00 C ATOM 323 CG PHE A 20 -0.414 -1.156 -2.137 1.00 0.00 C ATOM 324 CD1 PHE A 20 -1.608 -1.898 -2.052 1.00 0.00 C ATOM 325 CD2 PHE A 20 0.042 -0.707 -3.390 1.00 0.00 C ATOM 326 CE1 PHE A 20 -2.366 -2.151 -3.208 1.00 0.00 C ATOM 327 CE2 PHE A 20 -0.710 -0.970 -4.548 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.920 -1.682 -4.456 1.00 0.00 C ATOM 0 H PHE A 20 0.902 -1.063 1.550 1.00 0.00 H new ATOM 0 HA PHE A 20 0.880 -2.825 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.403 -0.563 -0.091 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.892 0.128 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.942 -2.274 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.970 -0.160 -3.462 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.290 -2.705 -3.138 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.359 -0.625 -5.509 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.506 -1.868 -5.344 1.00 0.00 H new ATOM 338 N ALA A 21 3.416 -0.697 -0.444 1.00 0.00 N ATOM 339 CA ALA A 21 4.788 -0.441 -0.853 1.00 0.00 C ATOM 340 C ALA A 21 5.653 -1.689 -0.674 1.00 0.00 C ATOM 341 O ALA A 21 6.444 -2.011 -1.552 1.00 0.00 O ATOM 342 CB ALA A 21 5.342 0.750 -0.066 1.00 0.00 C ATOM 0 H ALA A 21 3.071 -0.046 0.261 1.00 0.00 H new ATOM 0 HA ALA A 21 4.806 -0.192 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.370 0.942 -0.372 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.733 1.632 -0.265 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.317 0.525 1.000 1.00 0.00 H new ATOM 348 N GLU A 22 5.490 -2.415 0.434 1.00 0.00 N ATOM 349 CA GLU A 22 6.162 -3.679 0.668 1.00 0.00 C ATOM 350 C GLU A 22 5.753 -4.732 -0.353 1.00 0.00 C ATOM 351 O GLU A 22 6.604 -5.385 -0.949 1.00 0.00 O ATOM 352 CB GLU A 22 5.849 -4.148 2.097 1.00 0.00 C ATOM 353 CG GLU A 22 6.894 -3.682 3.118 1.00 0.00 C ATOM 354 CD GLU A 22 8.055 -4.663 3.220 1.00 0.00 C ATOM 355 OE1 GLU A 22 7.834 -5.816 3.578 1.00 0.00 O ATOM 356 OE2 GLU A 22 9.300 -4.147 3.064 1.00 0.00 O ATOM 0 H GLU A 22 4.878 -2.131 1.199 1.00 0.00 H new ATOM 0 HA GLU A 22 7.237 -3.535 0.555 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.868 -3.773 2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.792 -5.236 2.113 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.271 -2.700 2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.424 -3.571 4.095 1.00 0.00 H new ATOM 364 N ASP A 23 4.448 -4.909 -0.541 1.00 0.00 N ATOM 365 CA ASP A 23 3.920 -5.898 -1.469 1.00 0.00 C ATOM 366 C ASP A 23 4.508 -5.653 -2.854 1.00 0.00 C ATOM 367 O ASP A 23 5.056 -6.565 -3.464 1.00 0.00 O ATOM 368 CB ASP A 23 2.384 -5.873 -1.520 1.00 0.00 C ATOM 369 CG ASP A 23 1.745 -6.774 -0.471 1.00 0.00 C ATOM 370 OD1 ASP A 23 1.261 -7.842 -0.829 1.00 0.00 O ATOM 371 OD2 ASP A 23 1.660 -6.279 0.793 1.00 0.00 O ATOM 0 H ASP A 23 3.731 -4.371 -0.055 1.00 0.00 H new ATOM 0 HA ASP A 23 4.210 -6.888 -1.117 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.037 -4.850 -1.374 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.053 -6.184 -2.511 1.00 0.00 H new ATOM 377 N VAL A 24 4.401 -4.416 -3.331 1.00 0.00 N ATOM 378 CA VAL A 24 4.971 -3.994 -4.596 1.00 0.00 C ATOM 379 C VAL A 24 6.481 -4.222 -4.596 1.00 0.00 C ATOM 380 O VAL A 24 7.026 -4.903 -5.464 1.00 0.00 O ATOM 381 CB VAL A 24 4.580 -2.530 -4.868 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.343 -1.970 -6.073 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.067 -2.405 -5.111 1.00 0.00 C ATOM 0 H VAL A 24 3.908 -3.672 -2.838 1.00 0.00 H new ATOM 0 HA VAL A 24 4.570 -4.594 -5.413 1.00 0.00 H new ATOM 0 HB VAL A 24 4.847 -1.950 -3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.047 -0.935 -6.242 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.414 -2.014 -5.878 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.111 -2.563 -6.958 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.814 -1.362 -5.301 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.786 -3.009 -5.973 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.527 -2.755 -4.231 1.00 0.00 H new ATOM 393 N GLY A 25 7.152 -3.638 -3.607 1.00 0.00 N ATOM 394 CA GLY A 25 8.599 -3.574 -3.519 1.00 0.00 C ATOM 395 C GLY A 25 9.191 -4.974 -3.591 1.00 0.00 C ATOM 396 O GLY A 25 10.002 -5.272 -4.465 1.00 0.00 O ATOM 0 H GLY A 25 6.684 -3.183 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.993 -2.962 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.893 -3.094 -2.586 1.00 0.00 H new ATOM 400 N SER A 26 8.737 -5.857 -2.701 1.00 0.00 N ATOM 401 CA SER A 26 9.232 -7.217 -2.609 1.00 0.00 C ATOM 402 C SER A 26 8.579 -8.166 -3.611 1.00 0.00 C ATOM 403 O SER A 26 8.698 -9.378 -3.468 1.00 0.00 O ATOM 404 CB SER A 26 9.082 -7.713 -1.169 1.00 0.00 C ATOM 405 OG SER A 26 9.668 -6.783 -0.275 1.00 0.00 O ATOM 0 H SER A 26 8.009 -5.639 -2.021 1.00 0.00 H new ATOM 0 HA SER A 26 10.288 -7.207 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.027 -7.846 -0.929 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.559 -8.687 -1.059 1.00 0.00 H new ATOM 0 HG SER A 26 9.567 -7.105 0.645 1.00 0.00 H new