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 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= 0.175 (180deg=-2.09!) USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.448 (180deg=-1.51!) USER MOD Single : A 27 GLN : amide:sc= -1.2 K(o=-1.2,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 7.014 2.976 -10.433 1.00 0.00 N ATOM 224 CA SER A 15 5.879 3.361 -11.342 1.00 0.00 C ATOM 225 C SER A 15 5.318 2.119 -12.051 1.00 0.00 C ATOM 226 O SER A 15 6.053 1.205 -12.385 1.00 0.00 O ATOM 227 CB SER A 15 6.376 4.365 -12.387 1.00 0.00 C ATOM 228 OG SER A 15 6.420 5.664 -11.808 1.00 0.00 O ATOM 0 HA SER A 15 5.088 3.814 -10.744 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.366 4.078 -12.741 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.715 4.363 -13.253 1.00 0.00 H new ATOM 0 HG SER A 15 6.739 6.308 -12.474 1.00 0.00 H new ATOM 234 N MET A 16 4.005 2.091 -12.255 1.00 0.00 N ATOM 235 CA MET A 16 3.274 0.934 -12.925 1.00 0.00 C ATOM 236 C MET A 16 3.107 -0.262 -11.948 1.00 0.00 C ATOM 237 O MET A 16 2.067 -0.896 -11.935 1.00 0.00 O ATOM 238 CB MET A 16 3.950 0.475 -14.235 1.00 0.00 C ATOM 239 CG MET A 16 4.076 1.653 -15.212 1.00 0.00 C ATOM 240 SD MET A 16 3.384 1.186 -16.820 1.00 0.00 S ATOM 241 CE MET A 16 1.660 1.613 -16.467 1.00 0.00 C ATOM 0 H MET A 16 3.386 2.851 -11.974 1.00 0.00 H new ATOM 0 HA MET A 16 2.287 1.309 -13.193 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.937 0.066 -14.019 1.00 0.00 H new ATOM 0 HB3 MET A 16 3.367 -0.324 -14.692 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.551 2.523 -14.818 1.00 0.00 H new ATOM 0 HG3 MET A 16 5.123 1.936 -15.324 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.046 1.400 -17.342 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.305 1.023 -15.622 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.590 2.673 -16.224 1.00 0.00 H new ATOM 251 N GLU A 17 4.058 -0.513 -11.068 1.00 0.00 N ATOM 252 CA GLU A 17 3.851 -1.560 -10.017 1.00 0.00 C ATOM 253 C GLU A 17 3.171 -0.814 -8.832 1.00 0.00 C ATOM 254 O GLU A 17 2.403 -1.388 -8.087 1.00 0.00 O ATOM 255 CB GLU A 17 5.171 -2.252 -9.577 1.00 0.00 C ATOM 256 CG GLU A 17 6.395 -1.318 -9.654 1.00 0.00 C ATOM 257 CD GLU A 17 7.651 -2.087 -9.231 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.872 -2.224 -8.039 1.00 0.00 O ATOM 259 OE2 GLU A 17 8.378 -2.521 -10.108 1.00 0.00 O ATOM 0 H GLU A 17 4.961 -0.039 -11.036 1.00 0.00 H new ATOM 0 HA GLU A 17 3.238 -2.376 -10.399 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.061 -2.615 -8.555 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.346 -3.124 -10.208 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.513 -0.938 -10.669 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.248 -0.454 -9.005 1.00 0.00 H new ATOM 266 N ARG A 18 3.430 0.502 -8.719 1.00 0.00 N ATOM 267 CA ARG A 18 2.823 1.396 -7.678 1.00 0.00 C ATOM 268 C ARG A 18 1.338 1.618 -7.913 1.00 0.00 C ATOM 269 O ARG A 18 0.590 1.895 -6.999 1.00 0.00 O ATOM 270 CB ARG A 18 3.492 2.776 -7.795 1.00 0.00 C ATOM 271 CG ARG A 18 3.210 3.486 -9.135 1.00 0.00 C ATOM 272 CD ARG A 18 2.108 4.540 -8.959 1.00 0.00 C ATOM 273 NE ARG A 18 2.723 5.836 -8.529 1.00 0.00 N ATOM 274 CZ ARG A 18 3.259 6.641 -9.414 1.00 0.00 C ATOM 275 NH1 ARG A 18 2.503 7.490 -10.067 1.00 0.00 N ATOM 276 NH2 ARG A 18 4.549 6.594 -9.639 1.00 0.00 N ATOM 0 H ARG A 18 4.069 0.992 -9.345 1.00 0.00 H new ATOM 0 HA ARG A 18 2.968 0.925 -6.706 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.146 3.409 -6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.569 2.660 -7.674 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.120 3.960 -9.502 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.907 2.755 -9.885 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.566 4.675 -9.895 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.384 4.204 -8.217 1.00 0.00 H new ATOM 0 HE ARG A 18 2.725 6.094 -7.542 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.500 7.523 -9.886 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.918 8.117 -10.756 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.132 5.933 -9.126 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.970 7.219 -10.327 1.00 0.00 H new ATOM 290 N VAL A 19 0.956 1.572 -9.148 1.00 0.00 N ATOM 291 CA VAL A 19 -0.442 1.844 -9.549 1.00 0.00 C ATOM 292 C VAL A 19 -1.316 0.621 -9.167 1.00 0.00 C ATOM 293 O VAL A 19 -2.334 0.774 -8.513 1.00 0.00 O ATOM 294 CB VAL A 19 -0.489 2.203 -11.063 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.440 1.310 -11.815 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.914 2.094 -11.629 1.00 0.00 C ATOM 0 H VAL A 19 1.578 1.349 -9.925 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.850 2.706 -9.020 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.173 3.240 -11.179 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.407 1.561 -12.875 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.455 1.444 -11.441 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.137 0.272 -11.678 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.906 2.352 -12.688 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.277 1.073 -11.507 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.571 2.779 -11.094 1.00 0.00 H new ATOM 306 N GLU A 20 -0.868 -0.594 -9.490 1.00 0.00 N ATOM 307 CA GLU A 20 -1.603 -1.839 -9.058 1.00 0.00 C ATOM 308 C GLU A 20 -1.445 -1.947 -7.528 1.00 0.00 C ATOM 309 O GLU A 20 -2.354 -2.357 -6.832 1.00 0.00 O ATOM 310 CB GLU A 20 -0.988 -3.081 -9.731 1.00 0.00 C ATOM 311 CG GLU A 20 -1.866 -3.530 -10.907 1.00 0.00 C ATOM 312 CD GLU A 20 -3.077 -4.314 -10.387 1.00 0.00 C ATOM 313 OE1 GLU A 20 -2.942 -5.508 -10.170 1.00 0.00 O ATOM 314 OE2 GLU A 20 -4.117 -3.705 -10.211 1.00 0.00 O ATOM 0 H GLU A 20 -0.023 -0.767 -10.035 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.653 -1.785 -9.344 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.018 -2.853 -10.084 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.896 -3.890 -9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.201 -2.661 -11.474 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.285 -4.151 -11.589 1.00 0.00 H new ATOM 321 N TRP A 21 -0.297 -1.506 -7.011 1.00 0.00 N ATOM 322 CA TRP A 21 -0.032 -1.481 -5.545 1.00 0.00 C ATOM 323 C TRP A 21 -1.066 -0.576 -4.888 1.00 0.00 C ATOM 324 O TRP A 21 -1.618 -0.911 -3.855 1.00 0.00 O ATOM 325 CB TRP A 21 1.358 -0.862 -5.313 1.00 0.00 C ATOM 326 CG TRP A 21 1.587 -0.558 -3.867 1.00 0.00 C ATOM 327 CD1 TRP A 21 1.496 -1.450 -2.871 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.896 0.717 -3.249 1.00 0.00 C ATOM 329 NE1 TRP A 21 1.774 -0.819 -1.679 1.00 0.00 N ATOM 330 CE2 TRP A 21 2.020 0.522 -1.858 1.00 0.00 C ATOM 331 CE3 TRP A 21 2.090 2.005 -3.757 1.00 0.00 C ATOM 332 CZ2 TRP A 21 2.324 1.570 -0.994 1.00 0.00 C ATOM 333 CZ3 TRP A 21 2.390 3.063 -2.895 1.00 0.00 C ATOM 334 CH2 TRP A 21 2.508 2.849 -1.514 1.00 0.00 C ATOM 0 H TRP A 21 0.476 -1.157 -7.577 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.080 -2.488 -5.132 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.127 -1.548 -5.668 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.452 0.053 -5.898 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.245 -2.494 -2.985 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.795 -1.289 -0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.008 2.183 -4.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.416 1.394 0.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.532 4.056 -3.296 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.741 3.673 -0.856 1.00 0.00 H new ATOM 345 N LEU A 22 -1.287 0.588 -5.477 1.00 0.00 N ATOM 346 CA LEU A 22 -2.240 1.551 -4.896 1.00 0.00 C ATOM 347 C LEU A 22 -3.653 0.933 -4.849 1.00 0.00 C ATOM 348 O LEU A 22 -4.370 1.098 -3.876 1.00 0.00 O ATOM 349 CB LEU A 22 -2.176 2.917 -5.654 1.00 0.00 C ATOM 350 CG LEU A 22 -3.344 3.120 -6.649 1.00 0.00 C ATOM 351 CD1 LEU A 22 -4.509 3.833 -5.952 1.00 0.00 C ATOM 352 CD2 LEU A 22 -2.868 3.979 -7.828 1.00 0.00 C ATOM 0 H LEU A 22 -0.836 0.895 -6.339 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.962 1.770 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.182 3.729 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.232 2.981 -6.195 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.677 2.146 -7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.326 3.972 -6.660 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.854 3.230 -5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.175 4.805 -5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.690 4.122 -8.529 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.532 4.948 -7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.043 3.477 -8.334 1.00 0.00 H new ATOM 364 N ARG A 23 -4.013 0.169 -5.866 1.00 0.00 N ATOM 365 CA ARG A 23 -5.328 -0.545 -5.878 1.00 0.00 C ATOM 366 C ARG A 23 -5.296 -1.590 -4.733 1.00 0.00 C ATOM 367 O ARG A 23 -6.259 -1.747 -4.002 1.00 0.00 O ATOM 368 CB ARG A 23 -5.482 -1.221 -7.243 1.00 0.00 C ATOM 369 CG ARG A 23 -6.791 -2.024 -7.322 1.00 0.00 C ATOM 370 CD ARG A 23 -6.504 -3.416 -7.899 1.00 0.00 C ATOM 371 NE ARG A 23 -5.649 -4.199 -6.947 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.787 -5.076 -7.394 1.00 0.00 C ATOM 373 NH1 ARG A 23 -5.207 -6.140 -8.033 1.00 0.00 N ATOM 374 NH2 ARG A 23 -3.508 -4.890 -7.190 1.00 0.00 N ATOM 0 H ARG A 23 -3.439 0.013 -6.695 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.171 0.129 -5.725 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.467 -0.466 -8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.635 -1.883 -7.421 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.235 -2.114 -6.331 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.514 -1.501 -7.948 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.440 -3.944 -8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.000 -3.323 -8.861 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.740 -4.046 -5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.206 -6.284 -8.182 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.535 -6.824 -8.382 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.187 -4.064 -6.685 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.832 -5.571 -7.536 1.00 0.00 H new ATOM 388 N LYS A 24 -4.154 -2.259 -4.558 1.00 0.00 N ATOM 389 CA LYS A 24 -3.973 -3.257 -3.449 1.00 0.00 C ATOM 390 C LYS A 24 -4.113 -2.564 -2.071 1.00 0.00 C ATOM 391 O LYS A 24 -4.526 -3.201 -1.120 1.00 0.00 O ATOM 392 CB LYS A 24 -2.576 -3.897 -3.559 1.00 0.00 C ATOM 393 CG LYS A 24 -2.648 -5.384 -3.191 1.00 0.00 C ATOM 394 CD LYS A 24 -2.174 -5.591 -1.744 1.00 0.00 C ATOM 395 CE LYS A 24 -3.010 -6.692 -1.071 1.00 0.00 C ATOM 396 NZ LYS A 24 -3.865 -6.104 0.004 1.00 0.00 N ATOM 0 H LYS A 24 -3.334 -2.144 -5.154 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.741 -4.025 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.194 -3.783 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.879 -3.384 -2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.670 -5.746 -3.303 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.028 -5.966 -3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.119 -5.866 -1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.266 -4.660 -1.185 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.635 -7.189 -1.813 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.352 -7.452 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.712 -6.693 0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.328 -6.068 0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.151 -5.142 -0.267 1.00 0.00 H new ATOM 410 N LYS A 25 -3.785 -1.266 -1.964 1.00 0.00 N ATOM 411 CA LYS A 25 -3.917 -0.517 -0.651 1.00 0.00 C ATOM 412 C LYS A 25 -5.356 -0.639 -0.126 1.00 0.00 C ATOM 413 O LYS A 25 -5.561 -0.826 1.060 1.00 0.00 O ATOM 414 CB LYS A 25 -3.589 0.983 -0.813 1.00 0.00 C ATOM 415 CG LYS A 25 -2.177 1.206 -1.391 1.00 0.00 C ATOM 416 CD LYS A 25 -1.084 0.528 -0.546 1.00 0.00 C ATOM 417 CE LYS A 25 -1.094 1.039 0.907 1.00 0.00 C ATOM 418 NZ LYS A 25 -1.739 0.032 1.813 1.00 0.00 N ATOM 0 H LYS A 25 -3.432 -0.702 -2.737 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.208 -0.960 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.326 1.447 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.667 1.478 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.139 0.818 -2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.976 2.276 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.234 -0.552 -0.554 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.108 0.717 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.074 1.234 1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.633 1.985 0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.396 0.170 2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.771 0.155 1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.497 -0.928 1.493 1.00 0.00 H new ATOM 432 N LEU A 26 -6.346 -0.568 -1.015 1.00 0.00 N ATOM 433 CA LEU A 26 -7.783 -0.727 -0.591 1.00 0.00 C ATOM 434 C LEU A 26 -7.943 -2.127 0.038 1.00 0.00 C ATOM 435 O LEU A 26 -8.482 -2.264 1.122 1.00 0.00 O ATOM 436 CB LEU A 26 -8.706 -0.586 -1.821 1.00 0.00 C ATOM 437 CG LEU A 26 -10.177 -0.813 -1.423 1.00 0.00 C ATOM 438 CD1 LEU A 26 -11.062 0.258 -2.067 1.00 0.00 C ATOM 439 CD2 LEU A 26 -10.632 -2.199 -1.899 1.00 0.00 C ATOM 0 H LEU A 26 -6.211 -0.407 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.056 0.041 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.591 0.406 -2.257 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.415 -1.306 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.265 -0.751 -0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.101 0.092 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.746 1.244 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.970 0.202 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.673 -2.357 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.537 -2.261 -2.983 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.010 -2.965 -1.436 1.00 0.00 H new ATOM 451 N GLN A 27 -7.435 -3.152 -0.633 1.00 0.00 N ATOM 452 CA GLN A 27 -7.498 -4.558 -0.099 1.00 0.00 C ATOM 453 C GLN A 27 -6.705 -4.662 1.228 1.00 0.00 C ATOM 454 O GLN A 27 -7.060 -5.449 2.085 1.00 0.00 O ATOM 455 CB GLN A 27 -6.907 -5.527 -1.136 1.00 0.00 C ATOM 456 CG GLN A 27 -7.756 -5.502 -2.420 1.00 0.00 C ATOM 457 CD GLN A 27 -6.849 -5.437 -3.654 1.00 0.00 C ATOM 458 OE1 GLN A 27 -6.936 -4.508 -4.427 1.00 0.00 O ATOM 459 NE2 GLN A 27 -5.977 -6.386 -3.884 1.00 0.00 N ATOM 0 H GLN A 27 -6.975 -3.066 -1.539 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.538 -4.820 0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.879 -5.246 -1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.879 -6.537 -0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.383 -6.392 -2.467 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.425 -4.641 -2.406 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.897 -7.172 -3.239 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.378 -6.339 -4.708 1.00 0.00 H new ATOM 468 N ASP A 28 -5.654 -3.860 1.406 1.00 0.00 N ATOM 469 CA ASP A 28 -4.858 -3.883 2.685 1.00 0.00 C ATOM 470 C ASP A 28 -5.744 -3.357 3.832 1.00 0.00 C ATOM 471 O ASP A 28 -5.835 -3.977 4.868 1.00 0.00 O ATOM 472 CB ASP A 28 -3.606 -2.982 2.563 1.00 0.00 C ATOM 473 CG ASP A 28 -2.549 -3.622 1.652 1.00 0.00 C ATOM 474 OD1 ASP A 28 -2.091 -4.710 1.968 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.202 -3.006 0.659 1.00 0.00 O ATOM 0 H ASP A 28 -5.321 -3.192 0.711 1.00 0.00 H new ATOM 0 HA ASP A 28 -4.538 -4.906 2.885 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.892 -2.009 2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.181 -2.809 3.552 1.00 0.00 H new ATOM 480 N VAL A 29 -6.411 -2.225 3.630 1.00 0.00 N ATOM 481 CA VAL A 29 -7.323 -1.643 4.692 1.00 0.00 C ATOM 482 C VAL A 29 -8.437 -2.659 5.040 1.00 0.00 C ATOM 483 O VAL A 29 -8.794 -2.811 6.196 1.00 0.00 O ATOM 484 CB VAL A 29 -7.958 -0.327 4.175 1.00 0.00 C ATOM 485 CG1 VAL A 29 -8.920 0.256 5.221 1.00 0.00 C ATOM 486 CG2 VAL A 29 -6.861 0.707 3.886 1.00 0.00 C ATOM 0 H VAL A 29 -6.361 -1.679 2.770 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.739 -1.431 5.587 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.509 -0.553 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.356 1.180 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.714 -0.462 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.374 0.465 6.141 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.316 1.629 3.523 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.305 0.913 4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.182 0.315 3.129 1.00 0.00 H new