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=-0.72) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00506) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -2.450 1.763 7.015 1.00 0.00 N ATOM 225 CA GLN A 15 -1.748 0.590 6.546 1.00 0.00 C ATOM 226 C GLN A 15 -1.810 0.391 5.044 1.00 0.00 C ATOM 227 O GLN A 15 -0.763 0.235 4.441 1.00 0.00 O ATOM 228 CB GLN A 15 -2.080 -0.659 7.372 1.00 0.00 C ATOM 229 CG GLN A 15 -3.498 -1.198 7.140 1.00 0.00 C ATOM 230 CD GLN A 15 -3.829 -2.357 8.076 1.00 0.00 C ATOM 231 OE1 GLN A 15 -2.949 -2.940 8.701 1.00 0.00 O ATOM 232 NE2 GLN A 15 -5.106 -2.707 8.182 1.00 0.00 N ATOM 0 HA GLN A 15 -0.690 0.781 6.727 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.360 -1.442 7.134 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.959 -0.426 8.430 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.220 -0.395 7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.596 -1.528 6.106 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.818 -2.205 7.651 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.375 -3.477 8.794 1.00 0.00 H new ATOM 241 N LYS A 16 -2.975 0.425 4.404 1.00 0.00 N ATOM 242 CA LYS A 16 -3.115 0.244 2.965 1.00 0.00 C ATOM 243 C LYS A 16 -2.129 1.125 2.209 1.00 0.00 C ATOM 244 O LYS A 16 -1.578 0.699 1.192 1.00 0.00 O ATOM 245 CB LYS A 16 -4.580 0.509 2.569 1.00 0.00 C ATOM 246 CG LYS A 16 -4.878 0.772 1.083 1.00 0.00 C ATOM 247 CD LYS A 16 -4.887 2.279 0.764 1.00 0.00 C ATOM 248 CE LYS A 16 -5.583 2.585 -0.567 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.879 1.982 -1.712 1.00 0.00 N ATOM 0 H LYS A 16 -3.863 0.582 4.880 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.871 -0.782 2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.174 -0.349 2.884 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.933 1.368 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.129 0.274 0.468 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.844 0.339 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.391 2.816 1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.862 2.647 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.607 2.212 -0.534 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.641 3.665 -0.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.374 2.228 -2.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.905 2.343 -1.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.861 0.948 -1.603 1.00 0.00 H new ATOM 263 N LEU A 17 -1.874 2.333 2.713 1.00 0.00 N ATOM 264 CA LEU A 17 -1.102 3.307 1.962 1.00 0.00 C ATOM 265 C LEU A 17 0.384 2.939 2.010 1.00 0.00 C ATOM 266 O LEU A 17 1.136 3.261 1.093 1.00 0.00 O ATOM 267 CB LEU A 17 -1.437 4.728 2.443 1.00 0.00 C ATOM 268 CG LEU A 17 -1.138 5.815 1.392 1.00 0.00 C ATOM 269 CD1 LEU A 17 -2.321 6.787 1.288 1.00 0.00 C ATOM 270 CD2 LEU A 17 0.132 6.594 1.746 1.00 0.00 C ATOM 0 H LEU A 17 -2.190 2.652 3.629 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.372 3.291 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.492 4.773 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.868 4.941 3.348 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.984 5.320 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.100 7.551 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.216 6.240 0.992 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.488 7.261 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.317 7.353 0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.006 7.074 2.716 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.979 5.909 1.788 1.00 0.00 H new ATOM 282 N VAL A 18 0.790 2.208 3.053 1.00 0.00 N ATOM 283 CA VAL A 18 2.142 1.705 3.228 1.00 0.00 C ATOM 284 C VAL A 18 2.261 0.321 2.582 1.00 0.00 C ATOM 285 O VAL A 18 3.146 0.063 1.767 1.00 0.00 O ATOM 286 CB VAL A 18 2.480 1.697 4.725 1.00 0.00 C ATOM 287 CG1 VAL A 18 3.805 0.985 5.022 1.00 0.00 C ATOM 288 CG2 VAL A 18 2.540 3.132 5.265 1.00 0.00 C ATOM 0 H VAL A 18 0.165 1.947 3.815 1.00 0.00 H new ATOM 0 HA VAL A 18 2.867 2.350 2.731 1.00 0.00 H new ATOM 0 HB VAL A 18 1.685 1.143 5.225 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.998 1.007 6.095 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.745 -0.050 4.685 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.615 1.491 4.497 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.781 3.111 6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.308 3.690 4.730 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.574 3.616 5.121 1.00 0.00 H new ATOM 298 N PHE A 19 1.347 -0.574 2.958 1.00 0.00 N ATOM 299 CA PHE A 19 1.217 -1.931 2.474 1.00 0.00 C ATOM 300 C PHE A 19 1.268 -1.947 0.956 1.00 0.00 C ATOM 301 O PHE A 19 2.068 -2.690 0.409 1.00 0.00 O ATOM 302 CB PHE A 19 -0.081 -2.560 2.994 1.00 0.00 C ATOM 303 CG PHE A 19 -0.355 -3.941 2.427 1.00 0.00 C ATOM 304 CD1 PHE A 19 0.343 -5.056 2.925 1.00 0.00 C ATOM 305 CD2 PHE A 19 -1.215 -4.093 1.321 1.00 0.00 C ATOM 306 CE1 PHE A 19 0.171 -6.318 2.332 1.00 0.00 C ATOM 307 CE2 PHE A 19 -1.384 -5.355 0.728 1.00 0.00 C ATOM 308 CZ PHE A 19 -0.697 -6.469 1.237 1.00 0.00 C ATOM 0 H PHE A 19 0.637 -0.347 3.654 1.00 0.00 H new ATOM 0 HA PHE A 19 2.049 -2.526 2.849 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.034 -2.625 4.081 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.916 -1.904 2.750 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.012 -4.942 3.765 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.745 -3.238 0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.706 -7.173 2.718 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.043 -5.469 -0.120 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.836 -7.441 0.787 1.00 0.00 H new ATOM 318 N PHE A 20 0.453 -1.140 0.266 1.00 0.00 N ATOM 319 CA PHE A 20 0.457 -1.160 -1.191 1.00 0.00 C ATOM 320 C PHE A 20 1.848 -0.843 -1.732 1.00 0.00 C ATOM 321 O PHE A 20 2.379 -1.578 -2.562 1.00 0.00 O ATOM 322 CB PHE A 20 -0.573 -0.185 -1.770 1.00 0.00 C ATOM 323 CG PHE A 20 -1.105 -0.616 -3.121 1.00 0.00 C ATOM 324 CD1 PHE A 20 -0.463 -0.206 -4.304 1.00 0.00 C ATOM 325 CD2 PHE A 20 -2.204 -1.492 -3.190 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.962 -0.621 -5.553 1.00 0.00 C ATOM 327 CE2 PHE A 20 -2.703 -1.904 -4.437 1.00 0.00 C ATOM 328 CZ PHE A 20 -2.087 -1.460 -5.619 1.00 0.00 C ATOM 0 H PHE A 20 -0.202 -0.481 0.687 1.00 0.00 H new ATOM 0 HA PHE A 20 0.180 -2.166 -1.505 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.405 -0.088 -1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.119 0.801 -1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.411 0.426 -4.254 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.666 -1.849 -2.281 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.479 -0.294 -6.462 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.559 -2.561 -4.487 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.478 -1.764 -6.579 1.00 0.00 H new ATOM 338 N ALA A 21 2.445 0.250 -1.243 1.00 0.00 N ATOM 339 CA ALA A 21 3.784 0.658 -1.639 1.00 0.00 C ATOM 340 C ALA A 21 4.755 -0.510 -1.454 1.00 0.00 C ATOM 341 O ALA A 21 5.476 -0.864 -2.382 1.00 0.00 O ATOM 342 CB ALA A 21 4.213 1.894 -0.844 1.00 0.00 C ATOM 0 H ALA A 21 2.008 0.871 -0.562 1.00 0.00 H new ATOM 0 HA ALA A 21 3.791 0.931 -2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.217 2.192 -1.148 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.518 2.711 -1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.210 1.661 0.221 1.00 0.00 H new ATOM 348 N GLU A 22 4.742 -1.154 -0.283 1.00 0.00 N ATOM 349 CA GLU A 22 5.531 -2.345 -0.022 1.00 0.00 C ATOM 350 C GLU A 22 5.237 -3.469 -1.014 1.00 0.00 C ATOM 351 O GLU A 22 6.154 -4.086 -1.550 1.00 0.00 O ATOM 352 CB GLU A 22 5.270 -2.795 1.424 1.00 0.00 C ATOM 353 CG GLU A 22 6.213 -2.109 2.420 1.00 0.00 C ATOM 354 CD GLU A 22 7.598 -2.744 2.409 1.00 0.00 C ATOM 355 OE1 GLU A 22 8.548 -2.108 1.967 1.00 0.00 O ATOM 356 OE2 GLU A 22 7.658 -4.041 2.821 1.00 0.00 O ATOM 0 H GLU A 22 4.177 -0.855 0.512 1.00 0.00 H new ATOM 0 HA GLU A 22 6.586 -2.102 -0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.237 -2.573 1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.392 -3.876 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.295 -1.050 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.791 -2.171 3.423 1.00 0.00 H new ATOM 364 N ASP A 23 3.956 -3.733 -1.252 1.00 0.00 N ATOM 365 CA ASP A 23 3.479 -4.810 -2.107 1.00 0.00 C ATOM 366 C ASP A 23 3.782 -4.549 -3.581 1.00 0.00 C ATOM 367 O ASP A 23 3.555 -5.424 -4.410 1.00 0.00 O ATOM 368 CB ASP A 23 1.977 -5.086 -1.891 1.00 0.00 C ATOM 369 CG ASP A 23 1.716 -6.516 -1.443 1.00 0.00 C ATOM 370 OD1 ASP A 23 2.293 -6.957 -0.454 1.00 0.00 O ATOM 371 OD2 ASP A 23 0.665 -7.140 -2.034 1.00 0.00 O ATOM 0 H ASP A 23 3.200 -3.185 -0.842 1.00 0.00 H new ATOM 0 HA ASP A 23 4.027 -5.706 -1.816 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.586 -4.396 -1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.437 -4.893 -2.818 1.00 0.00 H new ATOM 377 N VAL A 24 4.258 -3.345 -3.910 1.00 0.00 N ATOM 378 CA VAL A 24 4.825 -3.003 -5.198 1.00 0.00 C ATOM 379 C VAL A 24 6.344 -3.139 -5.112 1.00 0.00 C ATOM 380 O VAL A 24 6.961 -3.907 -5.852 1.00 0.00 O ATOM 381 CB VAL A 24 4.333 -1.601 -5.607 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.076 -1.053 -6.829 1.00 0.00 C ATOM 383 CG2 VAL A 24 2.831 -1.647 -5.925 1.00 0.00 C ATOM 0 H VAL A 24 4.255 -2.561 -3.258 1.00 0.00 H new ATOM 0 HA VAL A 24 4.496 -3.680 -5.986 1.00 0.00 H new ATOM 0 HB VAL A 24 4.531 -0.938 -4.765 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.691 -0.063 -7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.141 -0.983 -6.606 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.926 -1.722 -7.676 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.490 -0.653 -6.213 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.654 -2.343 -6.745 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.282 -1.977 -5.043 1.00 0.00 H new ATOM 393 N GLY A 25 6.938 -2.397 -4.181 1.00 0.00 N ATOM 394 CA GLY A 25 8.374 -2.283 -3.988 1.00 0.00 C ATOM 395 C GLY A 25 9.019 -3.658 -3.883 1.00 0.00 C ATOM 396 O GLY A 25 9.889 -4.008 -4.680 1.00 0.00 O ATOM 0 H GLY A 25 6.406 -1.837 -3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.814 -1.733 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.579 -1.711 -3.083 1.00 0.00 H new ATOM 400 N SER A 26 8.550 -4.467 -2.932 1.00 0.00 N ATOM 401 CA SER A 26 9.092 -5.786 -2.659 1.00 0.00 C ATOM 402 C SER A 26 8.493 -6.861 -3.563 1.00 0.00 C ATOM 403 O SER A 26 8.540 -8.043 -3.235 1.00 0.00 O ATOM 404 CB SER A 26 8.877 -6.114 -1.178 1.00 0.00 C ATOM 405 OG SER A 26 9.371 -5.051 -0.381 1.00 0.00 O ATOM 0 H SER A 26 7.771 -4.214 -2.324 1.00 0.00 H new ATOM 0 HA SER A 26 10.160 -5.775 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.817 -6.269 -0.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.388 -7.042 -0.922 1.00 0.00 H new ATOM 0 HG SER A 26 9.232 -5.260 0.566 1.00 0.00 H new