USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 SER OG : rot 180:sc= 0.235 USER MOD Single : A 16 MET CE :methyl 161:sc= -0.521 (180deg=-0.899) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -138:sc= -0.0367 (180deg=-2.59!) USER MOD Single : A 27 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 6.094 4.066 -8.843 1.00 0.00 N ATOM 224 CA SER A 15 5.188 4.300 -10.102 1.00 0.00 C ATOM 225 C SER A 15 4.325 3.124 -10.735 1.00 0.00 C ATOM 226 O SER A 15 3.145 3.041 -10.469 1.00 0.00 O ATOM 227 CB SER A 15 6.099 4.857 -11.193 1.00 0.00 C ATOM 228 OG SER A 15 7.069 3.885 -11.578 1.00 0.00 O ATOM 0 HA SER A 15 4.403 4.951 -9.717 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.504 5.148 -12.059 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.599 5.756 -10.833 1.00 0.00 H new ATOM 0 HG SER A 15 7.644 4.257 -12.279 1.00 0.00 H new ATOM 234 N MET A 16 4.850 2.326 -11.685 1.00 0.00 N ATOM 235 CA MET A 16 3.994 1.286 -12.418 1.00 0.00 C ATOM 236 C MET A 16 3.738 0.004 -11.599 1.00 0.00 C ATOM 237 O MET A 16 2.692 -0.606 -11.741 1.00 0.00 O ATOM 238 CB MET A 16 4.651 0.915 -13.752 1.00 0.00 C ATOM 239 CG MET A 16 4.493 2.068 -14.751 1.00 0.00 C ATOM 240 SD MET A 16 3.564 1.499 -16.200 1.00 0.00 S ATOM 241 CE MET A 16 1.911 1.549 -15.461 1.00 0.00 C ATOM 0 H MET A 16 5.826 2.353 -11.979 1.00 0.00 H new ATOM 0 HA MET A 16 3.023 1.753 -12.582 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.708 0.698 -13.599 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.194 0.010 -14.153 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.974 2.902 -14.279 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.473 2.434 -15.056 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.160 1.565 -16.251 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.764 0.667 -14.838 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.813 2.446 -14.849 1.00 0.00 H new ATOM 251 N GLU A 17 4.597 -0.332 -10.655 1.00 0.00 N ATOM 252 CA GLU A 17 4.263 -1.516 -9.709 1.00 0.00 C ATOM 253 C GLU A 17 3.458 -0.920 -8.506 1.00 0.00 C ATOM 254 O GLU A 17 3.381 -1.497 -7.435 1.00 0.00 O ATOM 255 CB GLU A 17 5.520 -2.244 -9.110 1.00 0.00 C ATOM 256 CG GLU A 17 6.868 -1.652 -9.538 1.00 0.00 C ATOM 257 CD GLU A 17 7.538 -2.542 -10.582 1.00 0.00 C ATOM 258 OE1 GLU A 17 8.251 -3.449 -10.189 1.00 0.00 O ATOM 259 OE2 GLU A 17 7.332 -2.292 -11.758 1.00 0.00 O ATOM 0 H GLU A 17 5.490 0.129 -10.483 1.00 0.00 H new ATOM 0 HA GLU A 17 3.718 -2.256 -10.296 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.455 -2.216 -8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.490 -3.293 -9.404 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.719 -0.652 -9.946 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.518 -1.548 -8.669 1.00 0.00 H new ATOM 266 N ARG A 18 2.988 0.308 -8.676 1.00 0.00 N ATOM 267 CA ARG A 18 2.356 1.110 -7.625 1.00 0.00 C ATOM 268 C ARG A 18 0.948 1.506 -8.045 1.00 0.00 C ATOM 269 O ARG A 18 0.016 1.425 -7.288 1.00 0.00 O ATOM 270 CB ARG A 18 3.261 2.321 -7.521 1.00 0.00 C ATOM 271 CG ARG A 18 4.649 1.819 -7.113 1.00 0.00 C ATOM 272 CD ARG A 18 5.532 1.365 -8.337 1.00 0.00 C ATOM 273 NE ARG A 18 6.997 1.091 -8.031 1.00 0.00 N ATOM 274 CZ ARG A 18 7.922 1.004 -8.992 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.779 1.594 -10.152 1.00 0.00 N ATOM 276 NH2 ARG A 18 9.000 0.283 -8.777 1.00 0.00 N ATOM 0 H ARG A 18 3.035 0.792 -9.573 1.00 0.00 H new ATOM 0 HA ARG A 18 2.250 0.584 -6.676 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.308 2.848 -8.474 1.00 0.00 H new ATOM 0 HB3 ARG A 18 2.876 3.026 -6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.169 2.609 -6.572 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.537 0.982 -6.424 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.094 0.462 -8.762 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.479 2.137 -9.105 1.00 0.00 H new ATOM 0 HE ARG A 18 7.283 0.970 -7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.941 2.142 -10.346 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.506 1.506 -10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.121 -0.200 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.715 0.207 -9.500 1.00 0.00 H new ATOM 290 N VAL A 19 0.817 1.882 -9.282 1.00 0.00 N ATOM 291 CA VAL A 19 -0.503 2.219 -9.890 1.00 0.00 C ATOM 292 C VAL A 19 -1.452 0.992 -9.668 1.00 0.00 C ATOM 293 O VAL A 19 -2.617 1.160 -9.363 1.00 0.00 O ATOM 294 CB VAL A 19 -0.255 2.528 -11.395 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.625 1.446 -12.009 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.580 2.642 -12.163 1.00 0.00 C ATOM 0 H VAL A 19 1.603 1.974 -9.926 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.975 3.092 -9.440 1.00 0.00 H new ATOM 0 HB VAL A 19 0.256 3.488 -11.469 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.794 1.669 -13.062 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.581 1.415 -11.487 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.130 0.479 -11.918 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.375 2.858 -13.212 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.127 1.702 -12.086 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.179 3.447 -11.737 1.00 0.00 H new ATOM 306 N GLU A 20 -0.911 -0.233 -9.742 1.00 0.00 N ATOM 307 CA GLU A 20 -1.709 -1.486 -9.458 1.00 0.00 C ATOM 308 C GLU A 20 -1.648 -1.756 -7.936 1.00 0.00 C ATOM 309 O GLU A 20 -2.635 -2.152 -7.344 1.00 0.00 O ATOM 310 CB GLU A 20 -1.115 -2.693 -10.217 1.00 0.00 C ATOM 311 CG GLU A 20 -0.898 -2.372 -11.715 1.00 0.00 C ATOM 312 CD GLU A 20 -2.171 -1.784 -12.346 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.134 -2.519 -12.502 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.160 -0.606 -12.659 1.00 0.00 O ATOM 0 H GLU A 20 0.063 -0.406 -9.991 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.739 -1.348 -9.788 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.165 -2.977 -9.764 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.783 -3.549 -10.121 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.075 -1.665 -11.823 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.611 -3.279 -12.246 1.00 0.00 H new ATOM 321 N TRP A 21 -0.502 -1.474 -7.297 1.00 0.00 N ATOM 322 CA TRP A 21 -0.341 -1.608 -5.804 1.00 0.00 C ATOM 323 C TRP A 21 -1.452 -0.825 -5.119 1.00 0.00 C ATOM 324 O TRP A 21 -1.985 -1.245 -4.117 1.00 0.00 O ATOM 325 CB TRP A 21 0.972 -0.907 -5.467 1.00 0.00 C ATOM 326 CG TRP A 21 1.212 -0.679 -4.011 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.000 -1.554 -3.014 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.712 0.536 -3.396 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.373 -0.963 -1.824 1.00 0.00 N ATOM 330 CE2 TRP A 21 1.807 0.334 -2.010 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.095 1.784 -3.917 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.267 1.341 -1.158 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.555 2.795 -3.065 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.640 2.575 -1.688 1.00 0.00 C ATOM 0 H TRP A 21 0.339 -1.150 -7.774 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.364 -2.652 -5.490 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.795 -1.499 -5.867 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.994 0.055 -5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.604 -2.553 -3.125 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.333 -1.428 -0.917 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.034 1.964 -4.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.333 1.164 -0.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.846 3.751 -3.475 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.994 3.359 -1.036 1.00 0.00 H new ATOM 345 N LEU A 22 -1.753 0.343 -5.665 1.00 0.00 N ATOM 346 CA LEU A 22 -2.777 1.231 -5.093 1.00 0.00 C ATOM 347 C LEU A 22 -4.127 0.500 -4.989 1.00 0.00 C ATOM 348 O LEU A 22 -4.843 0.649 -4.012 1.00 0.00 O ATOM 349 CB LEU A 22 -2.895 2.510 -5.961 1.00 0.00 C ATOM 350 CG LEU A 22 -2.289 3.735 -5.246 1.00 0.00 C ATOM 351 CD1 LEU A 22 -3.073 4.046 -3.966 1.00 0.00 C ATOM 352 CD2 LEU A 22 -0.814 3.480 -4.895 1.00 0.00 C ATOM 0 H LEU A 22 -1.306 0.707 -6.506 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.482 1.521 -4.085 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.386 2.354 -6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.944 2.702 -6.188 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.351 4.588 -5.922 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.634 4.913 -3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.112 4.260 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.032 3.187 -3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.403 4.355 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.741 2.615 -4.236 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.250 3.289 -5.808 1.00 0.00 H new ATOM 364 N ARG A 23 -4.431 -0.332 -5.967 1.00 0.00 N ATOM 365 CA ARG A 23 -5.680 -1.157 -5.942 1.00 0.00 C ATOM 366 C ARG A 23 -5.607 -2.095 -4.713 1.00 0.00 C ATOM 367 O ARG A 23 -6.538 -2.170 -3.928 1.00 0.00 O ATOM 368 CB ARG A 23 -5.723 -1.987 -7.229 1.00 0.00 C ATOM 369 CG ARG A 23 -7.070 -1.811 -7.934 1.00 0.00 C ATOM 370 CD ARG A 23 -6.899 -2.061 -9.438 1.00 0.00 C ATOM 371 NE ARG A 23 -6.754 -0.752 -10.152 1.00 0.00 N ATOM 372 CZ ARG A 23 -5.624 -0.087 -10.100 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.405 0.750 -9.114 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.722 -0.263 -11.031 1.00 0.00 N ATOM 0 H ARG A 23 -3.851 -0.472 -6.794 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.572 -0.534 -5.876 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.915 -1.681 -7.894 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.562 -3.040 -6.996 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.802 -2.505 -7.520 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.453 -0.805 -7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.022 -2.683 -9.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.760 -2.605 -9.827 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.539 -0.375 -10.682 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.112 0.882 -8.391 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.528 1.269 -9.071 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.898 -0.916 -11.795 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.843 0.253 -10.993 1.00 0.00 H new ATOM 388 N LYS A 24 -4.473 -2.771 -4.539 1.00 0.00 N ATOM 389 CA LYS A 24 -4.260 -3.684 -3.361 1.00 0.00 C ATOM 390 C LYS A 24 -4.185 -2.864 -2.047 1.00 0.00 C ATOM 391 O LYS A 24 -4.575 -3.354 -1.009 1.00 0.00 O ATOM 392 CB LYS A 24 -2.947 -4.464 -3.556 1.00 0.00 C ATOM 393 CG LYS A 24 -2.882 -5.653 -2.581 1.00 0.00 C ATOM 394 CD LYS A 24 -1.630 -5.540 -1.698 1.00 0.00 C ATOM 395 CE LYS A 24 -0.459 -6.284 -2.349 1.00 0.00 C ATOM 396 NZ LYS A 24 0.699 -6.334 -1.406 1.00 0.00 N ATOM 0 H LYS A 24 -3.680 -2.721 -5.179 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.098 -4.378 -3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.878 -4.823 -4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.096 -3.803 -3.392 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.776 -5.672 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.861 -6.590 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.370 -4.491 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.832 -5.956 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.764 -7.295 -2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.166 -5.783 -3.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.490 -6.840 -1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.997 -5.366 -1.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.418 -6.831 -0.537 1.00 0.00 H new ATOM 410 N LYS A 25 -3.693 -1.624 -2.098 1.00 0.00 N ATOM 411 CA LYS A 25 -3.591 -0.748 -0.869 1.00 0.00 C ATOM 412 C LYS A 25 -4.973 -0.592 -0.211 1.00 0.00 C ATOM 413 O LYS A 25 -5.082 -0.634 1.005 1.00 0.00 O ATOM 414 CB LYS A 25 -3.039 0.636 -1.255 1.00 0.00 C ATOM 415 CG LYS A 25 -1.501 0.615 -1.238 1.00 0.00 C ATOM 416 CD LYS A 25 -0.978 1.383 -0.011 1.00 0.00 C ATOM 417 CE LYS A 25 -0.292 0.420 0.976 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.299 -0.470 1.637 1.00 0.00 N ATOM 0 H LYS A 25 -3.356 -1.184 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.912 -1.219 -0.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.396 0.915 -2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.408 1.390 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.143 -0.414 -1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.113 1.065 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.273 2.151 -0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.803 1.894 0.485 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.444 -0.186 0.448 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.248 0.990 1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.073 -0.559 2.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.249 -0.060 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.276 -1.410 1.193 1.00 0.00 H new ATOM 432 N LEU A 26 -6.030 -0.454 -1.007 1.00 0.00 N ATOM 433 CA LEU A 26 -7.421 -0.344 -0.444 1.00 0.00 C ATOM 434 C LEU A 26 -7.780 -1.667 0.271 1.00 0.00 C ATOM 435 O LEU A 26 -8.377 -1.655 1.332 1.00 0.00 O ATOM 436 CB LEU A 26 -8.421 -0.080 -1.582 1.00 0.00 C ATOM 437 CG LEU A 26 -9.713 0.529 -1.016 1.00 0.00 C ATOM 438 CD1 LEU A 26 -9.577 2.054 -0.941 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.891 0.167 -1.927 1.00 0.00 C ATOM 0 H LEU A 26 -5.979 -0.414 -2.025 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.467 0.481 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.981 0.597 -2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.646 -1.011 -2.103 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.889 0.133 -0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.495 2.482 -0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.741 2.313 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.398 2.453 -1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.808 0.599 -1.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.712 0.561 -2.927 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.992 -0.917 -1.977 1.00 0.00 H new ATOM 451 N GLN A 27 -7.386 -2.800 -0.301 1.00 0.00 N ATOM 452 CA GLN A 27 -7.658 -4.142 0.329 1.00 0.00 C ATOM 453 C GLN A 27 -6.756 -4.343 1.569 1.00 0.00 C ATOM 454 O GLN A 27 -7.173 -4.967 2.532 1.00 0.00 O ATOM 455 CB GLN A 27 -7.372 -5.258 -0.690 1.00 0.00 C ATOM 456 CG GLN A 27 -8.418 -5.225 -1.814 1.00 0.00 C ATOM 457 CD GLN A 27 -7.810 -5.793 -3.102 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.714 -6.992 -3.264 1.00 0.00 O ATOM 459 NE2 GLN A 27 -7.392 -4.979 -4.033 1.00 0.00 N ATOM 0 H GLN A 27 -6.883 -2.845 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.703 -4.180 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.373 -5.133 -1.108 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.390 -6.228 -0.194 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.294 -5.807 -1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.756 -4.202 -1.980 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.471 -3.971 -3.902 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.987 -5.351 -4.892 1.00 0.00 H new ATOM 468 N ASP A 28 -5.529 -3.815 1.551 1.00 0.00 N ATOM 469 CA ASP A 28 -4.580 -3.953 2.719 1.00 0.00 C ATOM 470 C ASP A 28 -5.226 -3.410 4.010 1.00 0.00 C ATOM 471 O ASP A 28 -5.062 -3.992 5.067 1.00 0.00 O ATOM 472 CB ASP A 28 -3.279 -3.164 2.445 1.00 0.00 C ATOM 473 CG ASP A 28 -2.382 -3.894 1.428 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.100 -5.067 1.627 1.00 0.00 O ATOM 475 OD2 ASP A 28 -1.968 -3.253 0.477 1.00 0.00 O ATOM 0 H ASP A 28 -5.149 -3.290 0.763 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.352 -5.012 2.844 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.526 -2.172 2.068 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.734 -3.023 3.378 1.00 0.00 H new ATOM 480 N VAL A 29 -5.963 -2.309 3.924 1.00 0.00 N ATOM 481 CA VAL A 29 -6.640 -1.727 5.144 1.00 0.00 C ATOM 482 C VAL A 29 -8.167 -1.992 5.138 1.00 0.00 C ATOM 483 O VAL A 29 -8.806 -1.780 6.150 1.00 0.00 O ATOM 484 CB VAL A 29 -6.361 -0.225 5.258 1.00 0.00 C ATOM 485 CG1 VAL A 29 -4.867 -0.004 5.517 1.00 0.00 C ATOM 486 CG2 VAL A 29 -6.782 0.506 3.975 1.00 0.00 C ATOM 0 H VAL A 29 -6.123 -1.791 3.060 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.220 -2.229 6.015 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.942 0.178 6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.666 1.064 5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.582 -0.499 6.445 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.289 -0.420 4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.575 1.571 4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.222 0.108 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.849 0.359 3.806 1.00 0.00 H new