USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 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= -0.386 X(o=-0.39,f=-0.011) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 109:sc= 0.0123 USER MOD ----------------------------------------------------------------- ATOM 224 N GLN A 15 -0.199 2.405 7.500 1.00 0.00 N ATOM 225 CA GLN A 15 0.723 1.293 7.340 1.00 0.00 C ATOM 226 C GLN A 15 0.439 0.439 6.107 1.00 0.00 C ATOM 227 O GLN A 15 1.332 -0.266 5.643 1.00 0.00 O ATOM 228 CB GLN A 15 0.757 0.497 8.656 1.00 0.00 C ATOM 229 CG GLN A 15 1.687 -0.729 8.668 1.00 0.00 C ATOM 230 CD GLN A 15 0.917 -2.040 8.505 1.00 0.00 C ATOM 231 OE1 GLN A 15 0.660 -2.737 9.479 1.00 0.00 O ATOM 232 NE2 GLN A 15 0.528 -2.389 7.283 1.00 0.00 N ATOM 0 HA GLN A 15 1.722 1.683 7.143 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.061 1.169 9.458 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.256 0.165 8.885 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.418 -0.636 7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.244 -0.751 9.605 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.753 -1.793 6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.004 -3.253 7.142 1.00 0.00 H new ATOM 241 N LYS A 16 -0.761 0.483 5.539 1.00 0.00 N ATOM 242 CA LYS A 16 -1.075 -0.135 4.271 1.00 0.00 C ATOM 243 C LYS A 16 -0.230 0.561 3.212 1.00 0.00 C ATOM 244 O LYS A 16 0.248 -0.090 2.291 1.00 0.00 O ATOM 245 CB LYS A 16 -2.602 -0.107 4.012 1.00 0.00 C ATOM 246 CG LYS A 16 -3.072 0.517 2.688 1.00 0.00 C ATOM 247 CD LYS A 16 -2.751 -0.392 1.494 1.00 0.00 C ATOM 248 CE LYS A 16 -3.954 -1.251 1.088 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.915 -0.482 0.277 1.00 0.00 N ATOM 0 H LYS A 16 -1.556 0.962 5.963 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.824 -1.196 4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.972 -1.131 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.075 0.437 4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.146 0.698 2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.591 1.485 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.439 0.219 0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.911 -1.040 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.610 -2.117 0.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.451 -1.630 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.717 -1.091 0.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.261 0.331 0.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.446 -0.142 -0.587 1.00 0.00 H new ATOM 263 N LEU A 17 -0.003 1.871 3.351 1.00 0.00 N ATOM 264 CA LEU A 17 0.718 2.635 2.352 1.00 0.00 C ATOM 265 C LEU A 17 2.144 2.103 2.309 1.00 0.00 C ATOM 266 O LEU A 17 2.648 1.699 1.259 1.00 0.00 O ATOM 267 CB LEU A 17 0.612 4.141 2.664 1.00 0.00 C ATOM 268 CG LEU A 17 -0.751 4.714 2.223 1.00 0.00 C ATOM 269 CD1 LEU A 17 -1.002 6.073 2.889 1.00 0.00 C ATOM 270 CD2 LEU A 17 -0.823 4.905 0.702 1.00 0.00 C ATOM 0 H LEU A 17 -0.314 2.418 4.154 1.00 0.00 H new ATOM 0 HA LEU A 17 0.291 2.519 1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.747 4.303 3.733 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.415 4.676 2.157 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.510 3.994 2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.968 6.463 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.002 5.953 3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.215 6.770 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.798 5.310 0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.042 5.596 0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.680 3.944 0.207 1.00 0.00 H new ATOM 282 N VAL A 18 2.750 2.022 3.493 1.00 0.00 N ATOM 283 CA VAL A 18 4.076 1.462 3.660 1.00 0.00 C ATOM 284 C VAL A 18 4.116 0.016 3.156 1.00 0.00 C ATOM 285 O VAL A 18 4.890 -0.312 2.260 1.00 0.00 O ATOM 286 CB VAL A 18 4.544 1.606 5.114 1.00 0.00 C ATOM 287 CG1 VAL A 18 5.881 0.890 5.356 1.00 0.00 C ATOM 288 CG2 VAL A 18 4.697 3.086 5.487 1.00 0.00 C ATOM 0 H VAL A 18 2.327 2.346 4.363 1.00 0.00 H new ATOM 0 HA VAL A 18 4.783 2.024 3.050 1.00 0.00 H new ATOM 0 HB VAL A 18 3.782 1.142 5.741 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.178 1.016 6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.770 -0.172 5.136 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.645 1.317 4.707 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.030 3.168 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.432 3.552 4.831 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.738 3.591 5.373 1.00 0.00 H new ATOM 298 N PHE A 19 3.284 -0.851 3.740 1.00 0.00 N ATOM 299 CA PHE A 19 3.234 -2.274 3.434 1.00 0.00 C ATOM 300 C PHE A 19 3.094 -2.519 1.932 1.00 0.00 C ATOM 301 O PHE A 19 3.848 -3.306 1.370 1.00 0.00 O ATOM 302 CB PHE A 19 2.090 -2.932 4.215 1.00 0.00 C ATOM 303 CG PHE A 19 1.752 -4.343 3.775 1.00 0.00 C ATOM 304 CD1 PHE A 19 2.636 -5.401 4.053 1.00 0.00 C ATOM 305 CD2 PHE A 19 0.582 -4.586 3.030 1.00 0.00 C ATOM 306 CE1 PHE A 19 2.342 -6.701 3.606 1.00 0.00 C ATOM 307 CE2 PHE A 19 0.288 -5.885 2.584 1.00 0.00 C ATOM 308 CZ PHE A 19 1.168 -6.943 2.871 1.00 0.00 C ATOM 0 H PHE A 19 2.613 -0.571 4.455 1.00 0.00 H new ATOM 0 HA PHE A 19 4.175 -2.728 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.353 -2.949 5.273 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.199 -2.312 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.542 -5.214 4.611 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.090 -3.772 2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.018 -7.514 3.827 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.614 -6.071 2.020 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.942 -7.942 2.527 1.00 0.00 H new ATOM 318 N PHE A 20 2.138 -1.858 1.277 1.00 0.00 N ATOM 319 CA PHE A 20 1.892 -2.043 -0.143 1.00 0.00 C ATOM 320 C PHE A 20 3.123 -1.635 -0.940 1.00 0.00 C ATOM 321 O PHE A 20 3.601 -2.398 -1.777 1.00 0.00 O ATOM 322 CB PHE A 20 0.669 -1.240 -0.601 1.00 0.00 C ATOM 323 CG PHE A 20 -0.073 -1.845 -1.775 1.00 0.00 C ATOM 324 CD1 PHE A 20 0.382 -1.636 -3.089 1.00 0.00 C ATOM 325 CD2 PHE A 20 -1.240 -2.601 -1.551 1.00 0.00 C ATOM 326 CE1 PHE A 20 -0.348 -2.151 -4.175 1.00 0.00 C ATOM 327 CE2 PHE A 20 -1.983 -3.092 -2.637 1.00 0.00 C ATOM 328 CZ PHE A 20 -1.538 -2.865 -3.951 1.00 0.00 C ATOM 0 H PHE A 20 1.517 -1.182 1.721 1.00 0.00 H new ATOM 0 HA PHE A 20 1.685 -3.098 -0.321 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.021 -1.142 0.237 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.990 -0.234 -0.869 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.291 -1.080 -3.264 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.565 -2.804 -0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.006 -1.998 -5.184 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.895 -3.643 -2.463 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.110 -3.239 -4.788 1.00 0.00 H new ATOM 338 N ALA A 21 3.641 -0.430 -0.676 1.00 0.00 N ATOM 339 CA ALA A 21 4.841 0.056 -1.338 1.00 0.00 C ATOM 340 C ALA A 21 5.975 -0.963 -1.176 1.00 0.00 C ATOM 341 O ALA A 21 6.656 -1.285 -2.144 1.00 0.00 O ATOM 342 CB ALA A 21 5.230 1.415 -0.749 1.00 0.00 C ATOM 0 H ALA A 21 3.240 0.224 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 21 4.651 0.182 -2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.129 1.782 -1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.417 2.124 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.421 1.308 0.319 1.00 0.00 H new ATOM 348 N GLU A 22 6.157 -1.498 0.035 1.00 0.00 N ATOM 349 CA GLU A 22 7.146 -2.529 0.326 1.00 0.00 C ATOM 350 C GLU A 22 6.900 -3.800 -0.478 1.00 0.00 C ATOM 351 O GLU A 22 7.825 -4.357 -1.064 1.00 0.00 O ATOM 352 CB GLU A 22 7.155 -2.836 1.836 1.00 0.00 C ATOM 353 CG GLU A 22 8.445 -2.385 2.530 1.00 0.00 C ATOM 354 CD GLU A 22 9.570 -3.393 2.331 1.00 0.00 C ATOM 355 OE1 GLU A 22 9.655 -4.347 3.095 1.00 0.00 O ATOM 356 OE2 GLU A 22 10.322 -3.246 1.209 1.00 0.00 O ATOM 0 H GLU A 22 5.611 -1.220 0.850 1.00 0.00 H new ATOM 0 HA GLU A 22 8.123 -2.147 0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.304 -2.343 2.307 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.025 -3.908 1.984 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.751 -1.415 2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.258 -2.253 3.596 1.00 0.00 H new ATOM 364 N ASP A 23 5.653 -4.263 -0.467 1.00 0.00 N ATOM 365 CA ASP A 23 5.225 -5.471 -1.149 1.00 0.00 C ATOM 366 C ASP A 23 5.592 -5.355 -2.625 1.00 0.00 C ATOM 367 O ASP A 23 6.281 -6.211 -3.166 1.00 0.00 O ATOM 368 CB ASP A 23 3.715 -5.683 -0.964 1.00 0.00 C ATOM 369 CG ASP A 23 3.279 -7.013 -1.564 1.00 0.00 C ATOM 370 OD1 ASP A 23 3.096 -7.090 -2.775 1.00 0.00 O ATOM 371 OD2 ASP A 23 3.060 -8.029 -0.685 1.00 0.00 O ATOM 0 H ASP A 23 4.896 -3.793 0.030 1.00 0.00 H new ATOM 0 HA ASP A 23 5.729 -6.339 -0.724 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.467 -5.659 0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.168 -4.868 -1.438 1.00 0.00 H new ATOM 377 N VAL A 24 5.155 -4.261 -3.250 1.00 0.00 N ATOM 378 CA VAL A 24 5.451 -3.954 -4.638 1.00 0.00 C ATOM 379 C VAL A 24 6.959 -3.848 -4.854 1.00 0.00 C ATOM 380 O VAL A 24 7.521 -4.472 -5.755 1.00 0.00 O ATOM 381 CB VAL A 24 4.694 -2.680 -5.050 1.00 0.00 C ATOM 382 CG1 VAL A 24 5.127 -2.199 -6.440 1.00 0.00 C ATOM 383 CG2 VAL A 24 3.179 -2.929 -5.048 1.00 0.00 C ATOM 0 H VAL A 24 4.577 -3.556 -2.793 1.00 0.00 H new ATOM 0 HA VAL A 24 5.107 -4.763 -5.282 1.00 0.00 H new ATOM 0 HB VAL A 24 4.937 -1.906 -4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.574 -1.297 -6.702 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.195 -1.980 -6.433 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.921 -2.977 -7.175 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.660 -2.017 -5.342 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.940 -3.725 -5.753 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.860 -3.222 -4.048 1.00 0.00 H new ATOM 393 N GLY A 25 7.610 -3.042 -4.019 1.00 0.00 N ATOM 394 CA GLY A 25 9.025 -2.730 -4.123 1.00 0.00 C ATOM 395 C GLY A 25 9.840 -4.014 -4.141 1.00 0.00 C ATOM 396 O GLY A 25 10.641 -4.245 -5.044 1.00 0.00 O ATOM 0 H GLY A 25 7.153 -2.579 -3.234 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.214 -2.157 -5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.331 -2.107 -3.283 1.00 0.00 H new ATOM 400 N SER A 26 9.581 -4.889 -3.171 1.00 0.00 N ATOM 401 CA SER A 26 10.251 -6.167 -3.039 1.00 0.00 C ATOM 402 C SER A 26 9.562 -7.259 -3.861 1.00 0.00 C ATOM 403 O SER A 26 9.620 -8.430 -3.491 1.00 0.00 O ATOM 404 CB SER A 26 10.333 -6.533 -1.551 1.00 0.00 C ATOM 405 OG SER A 26 10.826 -5.439 -0.791 1.00 0.00 O ATOM 0 H SER A 26 8.885 -4.720 -2.445 1.00 0.00 H new ATOM 0 HA SER A 26 11.261 -6.085 -3.441 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.346 -6.820 -1.187 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.985 -7.397 -1.419 1.00 0.00 H new ATOM 0 HG SER A 26 10.101 -5.065 -0.248 1.00 0.00 H new