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 Set 1.1: A 24 LYS NZ :NH3+ -172:sc=-0.00895 (180deg=-0.0631) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.0407 X(o=-0.05,f=-0.047) 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 25 LYS NZ :NH3+ 169:sc= -0.306 (180deg=-0.322) USER MOD ----------------------------------------------------------------- ATOM 223 N SER A 15 5.337 4.520 -9.507 1.00 0.00 N ATOM 224 CA SER A 15 4.035 4.860 -10.215 1.00 0.00 C ATOM 225 C SER A 15 3.482 3.703 -11.078 1.00 0.00 C ATOM 226 O SER A 15 2.362 3.294 -10.863 1.00 0.00 O ATOM 227 CB SER A 15 4.193 6.131 -11.069 1.00 0.00 C ATOM 228 OG SER A 15 3.847 7.267 -10.286 1.00 0.00 O ATOM 0 HA SER A 15 3.303 5.038 -9.427 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.219 6.219 -11.425 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.554 6.073 -11.950 1.00 0.00 H new ATOM 0 HG SER A 15 3.948 8.079 -10.825 1.00 0.00 H new ATOM 234 N MET A 16 4.224 3.170 -12.041 1.00 0.00 N ATOM 235 CA MET A 16 3.689 2.021 -12.875 1.00 0.00 C ATOM 236 C MET A 16 3.822 0.690 -12.093 1.00 0.00 C ATOM 237 O MET A 16 3.152 -0.277 -12.410 1.00 0.00 O ATOM 238 CB MET A 16 4.433 1.937 -14.215 1.00 0.00 C ATOM 239 CG MET A 16 3.945 3.051 -15.150 1.00 0.00 C ATOM 240 SD MET A 16 3.909 2.438 -16.854 1.00 0.00 S ATOM 241 CE MET A 16 2.195 1.852 -16.857 1.00 0.00 C ATOM 0 H MET A 16 5.166 3.477 -12.283 1.00 0.00 H new ATOM 0 HA MET A 16 2.634 2.200 -13.082 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.507 2.031 -14.052 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.264 0.963 -14.675 1.00 0.00 H new ATOM 0 HG2 MET A 16 2.951 3.382 -14.850 1.00 0.00 H new ATOM 0 HG3 MET A 16 4.604 3.916 -15.077 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.957 1.427 -17.832 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.070 1.089 -16.089 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.525 2.687 -16.652 1.00 0.00 H new ATOM 251 N GLU A 17 4.611 0.664 -11.035 1.00 0.00 N ATOM 252 CA GLU A 17 4.693 -0.545 -10.165 1.00 0.00 C ATOM 253 C GLU A 17 3.653 -0.353 -9.041 1.00 0.00 C ATOM 254 O GLU A 17 3.121 -1.316 -8.510 1.00 0.00 O ATOM 255 CB GLU A 17 6.108 -0.676 -9.590 1.00 0.00 C ATOM 256 CG GLU A 17 6.258 -1.971 -8.772 1.00 0.00 C ATOM 257 CD GLU A 17 6.199 -3.197 -9.694 1.00 0.00 C ATOM 258 OE1 GLU A 17 7.230 -3.550 -10.245 1.00 0.00 O ATOM 259 OE2 GLU A 17 5.126 -3.761 -9.828 1.00 0.00 O ATOM 0 H GLU A 17 5.204 1.441 -10.742 1.00 0.00 H new ATOM 0 HA GLU A 17 4.484 -1.457 -10.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.835 -0.669 -10.402 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.328 0.184 -8.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.205 -1.960 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.466 -2.031 -8.026 1.00 0.00 H new ATOM 266 N ARG A 18 3.359 0.899 -8.680 1.00 0.00 N ATOM 267 CA ARG A 18 2.371 1.182 -7.604 1.00 0.00 C ATOM 268 C ARG A 18 0.909 1.176 -8.101 1.00 0.00 C ATOM 269 O ARG A 18 -0.018 0.960 -7.385 1.00 0.00 O ATOM 270 CB ARG A 18 2.663 2.522 -6.991 1.00 0.00 C ATOM 271 CG ARG A 18 2.135 3.708 -7.782 1.00 0.00 C ATOM 272 CD ARG A 18 0.756 4.043 -7.230 1.00 0.00 C ATOM 273 NE ARG A 18 0.309 5.388 -7.712 1.00 0.00 N ATOM 274 CZ ARG A 18 0.233 5.646 -8.999 1.00 0.00 C ATOM 275 NH1 ARG A 18 -0.715 5.102 -9.723 1.00 0.00 N ATOM 276 NH2 ARG A 18 1.109 6.446 -9.553 1.00 0.00 N ATOM 0 H ARG A 18 3.776 1.729 -9.101 1.00 0.00 H new ATOM 0 HA ARG A 18 2.473 0.380 -6.872 1.00 0.00 H new ATOM 0 HB2 ARG A 18 2.234 2.550 -5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.742 2.628 -6.879 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.805 4.562 -7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.076 3.466 -8.843 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.039 3.283 -7.540 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.782 4.031 -6.140 1.00 0.00 H new ATOM 0 HE ARG A 18 0.061 6.111 -7.036 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.394 4.478 -9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.773 5.303 -10.721 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.846 6.866 -8.987 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.054 6.649 -10.551 1.00 0.00 H new ATOM 290 N VAL A 19 0.718 1.494 -9.299 1.00 0.00 N ATOM 291 CA VAL A 19 -0.668 1.573 -9.907 1.00 0.00 C ATOM 292 C VAL A 19 -1.526 0.325 -9.479 1.00 0.00 C ATOM 293 O VAL A 19 -2.661 0.473 -9.058 1.00 0.00 O ATOM 294 CB VAL A 19 -0.507 1.681 -11.443 1.00 0.00 C ATOM 295 CG1 VAL A 19 0.714 0.871 -11.829 1.00 0.00 C ATOM 296 CG2 VAL A 19 -1.748 1.167 -12.196 1.00 0.00 C ATOM 0 H VAL A 19 1.471 1.721 -9.949 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.204 2.451 -9.546 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.391 2.729 -11.720 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.859 0.924 -12.908 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.592 1.274 -11.324 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.570 -0.168 -11.533 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.588 1.263 -13.270 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.917 0.119 -11.947 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.619 1.754 -11.905 1.00 0.00 H new ATOM 306 N GLU A 20 -0.941 -0.873 -9.500 1.00 0.00 N ATOM 307 CA GLU A 20 -1.656 -2.126 -9.004 1.00 0.00 C ATOM 308 C GLU A 20 -1.629 -2.102 -7.454 1.00 0.00 C ATOM 309 O GLU A 20 -2.591 -2.462 -6.799 1.00 0.00 O ATOM 310 CB GLU A 20 -0.923 -3.376 -9.517 1.00 0.00 C ATOM 311 CG GLU A 20 -1.177 -3.549 -11.024 1.00 0.00 C ATOM 312 CD GLU A 20 -2.457 -4.359 -11.254 1.00 0.00 C ATOM 313 OE1 GLU A 20 -3.525 -3.766 -11.240 1.00 0.00 O ATOM 314 OE2 GLU A 20 -2.348 -5.560 -11.440 1.00 0.00 O ATOM 0 H GLU A 20 0.006 -1.037 -9.841 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.683 -2.151 -9.368 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.147 -3.285 -9.328 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.268 -4.258 -8.977 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.265 -2.572 -11.500 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.330 -4.054 -11.488 1.00 0.00 H new ATOM 321 N TRP A 21 -0.534 -1.589 -6.903 1.00 0.00 N ATOM 322 CA TRP A 21 -0.326 -1.376 -5.424 1.00 0.00 C ATOM 323 C TRP A 21 -1.526 -0.640 -4.856 1.00 0.00 C ATOM 324 O TRP A 21 -2.007 -0.950 -3.796 1.00 0.00 O ATOM 325 CB TRP A 21 0.935 -0.460 -5.314 1.00 0.00 C ATOM 326 CG TRP A 21 0.776 0.833 -4.475 1.00 0.00 C ATOM 327 CD1 TRP A 21 0.276 2.040 -4.847 1.00 0.00 C ATOM 328 CD2 TRP A 21 1.137 0.998 -3.128 1.00 0.00 C ATOM 329 NE1 TRP A 21 0.328 2.898 -3.770 1.00 0.00 N ATOM 330 CE2 TRP A 21 0.843 2.281 -2.668 1.00 0.00 C ATOM 331 CE3 TRP A 21 1.680 0.113 -2.313 1.00 0.00 C ATOM 332 CZ2 TRP A 21 1.103 2.652 -1.350 1.00 0.00 C ATOM 333 CZ3 TRP A 21 1.968 0.420 -0.982 1.00 0.00 C ATOM 334 CH2 TRP A 21 1.668 1.704 -0.488 1.00 0.00 C ATOM 0 H TRP A 21 0.268 -1.294 -7.461 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.204 -2.314 -4.883 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.748 -1.047 -4.886 1.00 0.00 H new ATOM 0 HB3 TRP A 21 1.242 -0.178 -6.321 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.101 2.287 -5.828 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.021 3.870 -3.794 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.907 -0.875 -2.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.874 3.648 -1.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.417 -0.321 -0.337 1.00 0.00 H new ATOM 0 HH2 TRP A 21 1.871 1.955 0.543 1.00 0.00 H new ATOM 345 N LEU A 22 -1.932 0.392 -5.561 1.00 0.00 N ATOM 346 CA LEU A 22 -3.024 1.257 -5.102 1.00 0.00 C ATOM 347 C LEU A 22 -4.295 0.431 -4.859 1.00 0.00 C ATOM 348 O LEU A 22 -4.987 0.626 -3.879 1.00 0.00 O ATOM 349 CB LEU A 22 -3.282 2.359 -6.161 1.00 0.00 C ATOM 350 CG LEU A 22 -2.645 3.692 -5.740 1.00 0.00 C ATOM 351 CD1 LEU A 22 -2.907 4.740 -6.825 1.00 0.00 C ATOM 352 CD2 LEU A 22 -3.246 4.180 -4.416 1.00 0.00 C ATOM 0 H LEU A 22 -1.529 0.663 -6.458 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.743 1.726 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.875 2.046 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.355 2.492 -6.297 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.573 3.544 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.457 5.688 -6.531 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.469 4.407 -7.766 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.982 4.872 -6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.783 5.125 -4.133 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.320 4.323 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.062 3.439 -3.638 1.00 0.00 H new ATOM 364 N ARG A 23 -4.564 -0.497 -5.746 1.00 0.00 N ATOM 365 CA ARG A 23 -5.751 -1.396 -5.634 1.00 0.00 C ATOM 366 C ARG A 23 -5.515 -2.457 -4.515 1.00 0.00 C ATOM 367 O ARG A 23 -6.430 -2.792 -3.782 1.00 0.00 O ATOM 368 CB ARG A 23 -5.934 -2.036 -7.036 1.00 0.00 C ATOM 369 CG ARG A 23 -6.538 -3.452 -6.987 1.00 0.00 C ATOM 370 CD ARG A 23 -5.408 -4.493 -7.047 1.00 0.00 C ATOM 371 NE ARG A 23 -4.870 -4.600 -8.439 1.00 0.00 N ATOM 372 CZ ARG A 23 -4.205 -5.664 -8.802 1.00 0.00 C ATOM 373 NH1 ARG A 23 -3.019 -5.899 -8.292 1.00 0.00 N ATOM 374 NH2 ARG A 23 -4.721 -6.484 -9.684 1.00 0.00 N ATOM 0 H ARG A 23 -3.988 -0.672 -6.570 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.656 -0.860 -5.349 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.577 -1.395 -7.639 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.967 -2.078 -7.537 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.117 -3.581 -6.073 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.224 -3.596 -7.822 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.608 -4.211 -6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.781 -5.463 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.023 -3.842 -9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.618 -5.251 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.498 -6.729 -8.574 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.639 -6.290 -10.085 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.205 -7.316 -9.970 1.00 0.00 H new ATOM 388 N LYS A 24 -4.302 -2.982 -4.400 1.00 0.00 N ATOM 389 CA LYS A 24 -3.985 -4.031 -3.361 1.00 0.00 C ATOM 390 C LYS A 24 -3.836 -3.399 -1.960 1.00 0.00 C ATOM 391 O LYS A 24 -4.459 -3.852 -1.026 1.00 0.00 O ATOM 392 CB LYS A 24 -2.680 -4.748 -3.770 1.00 0.00 C ATOM 393 CG LYS A 24 -2.295 -5.829 -2.746 1.00 0.00 C ATOM 394 CD LYS A 24 -3.093 -7.112 -3.009 1.00 0.00 C ATOM 395 CE LYS A 24 -3.008 -8.034 -1.784 1.00 0.00 C ATOM 396 NZ LYS A 24 -4.211 -7.843 -0.922 1.00 0.00 N ATOM 0 H LYS A 24 -3.512 -2.723 -4.991 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.805 -4.748 -3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.804 -5.202 -4.753 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.873 -4.020 -3.855 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.227 -6.037 -2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.491 -5.470 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.134 -6.867 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.700 -7.622 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.940 -9.074 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.104 -7.816 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.086 -8.365 -0.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.333 -6.831 -0.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.053 -8.200 -1.417 1.00 0.00 H new ATOM 410 N LYS A 25 -3.024 -2.370 -1.802 1.00 0.00 N ATOM 411 CA LYS A 25 -2.855 -1.731 -0.449 1.00 0.00 C ATOM 412 C LYS A 25 -4.179 -1.062 0.009 1.00 0.00 C ATOM 413 O LYS A 25 -4.431 -0.971 1.194 1.00 0.00 O ATOM 414 CB LYS A 25 -1.688 -0.715 -0.475 1.00 0.00 C ATOM 415 CG LYS A 25 -2.060 0.556 -1.255 1.00 0.00 C ATOM 416 CD LYS A 25 -2.388 1.684 -0.272 1.00 0.00 C ATOM 417 CE LYS A 25 -2.816 2.933 -1.046 1.00 0.00 C ATOM 418 NZ LYS A 25 -4.238 2.795 -1.496 1.00 0.00 N ATOM 0 H LYS A 25 -2.473 -1.947 -2.549 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.608 -2.506 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.414 -0.449 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.812 -1.178 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.235 0.852 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.917 0.361 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.185 1.371 0.403 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.517 1.907 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.710 3.816 -0.416 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.165 3.077 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.579 3.710 -1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.295 2.084 -2.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.828 2.495 -0.694 1.00 0.00 H new ATOM 432 N LEU A 26 -5.032 -0.622 -0.920 1.00 0.00 N ATOM 433 CA LEU A 26 -6.347 0.006 -0.535 1.00 0.00 C ATOM 434 C LEU A 26 -7.244 -1.064 0.120 1.00 0.00 C ATOM 435 O LEU A 26 -7.720 -0.872 1.227 1.00 0.00 O ATOM 436 CB LEU A 26 -7.034 0.592 -1.789 1.00 0.00 C ATOM 437 CG LEU A 26 -8.448 1.098 -1.459 1.00 0.00 C ATOM 438 CD1 LEU A 26 -8.370 2.322 -0.538 1.00 0.00 C ATOM 439 CD2 LEU A 26 -9.163 1.486 -2.756 1.00 0.00 C ATOM 0 H LEU A 26 -4.864 -0.676 -1.925 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.177 0.815 0.175 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.435 1.411 -2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.089 -0.170 -2.567 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.000 0.306 -0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.377 2.671 -0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.864 2.049 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.814 3.117 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.166 1.845 -2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.602 2.274 -3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.231 0.616 -3.409 1.00 0.00 H new ATOM 451 N GLN A 27 -7.455 -2.195 -0.549 1.00 0.00 N ATOM 452 CA GLN A 27 -8.299 -3.297 0.044 1.00 0.00 C ATOM 453 C GLN A 27 -7.630 -3.831 1.340 1.00 0.00 C ATOM 454 O GLN A 27 -8.319 -4.217 2.269 1.00 0.00 O ATOM 455 CB GLN A 27 -8.518 -4.436 -0.984 1.00 0.00 C ATOM 456 CG GLN A 27 -7.187 -5.046 -1.434 1.00 0.00 C ATOM 457 CD GLN A 27 -7.171 -6.551 -1.148 1.00 0.00 C ATOM 458 OE1 GLN A 27 -7.313 -7.351 -2.048 1.00 0.00 O ATOM 459 NE2 GLN A 27 -6.987 -6.981 0.075 1.00 0.00 N ATOM 0 H GLN A 27 -7.078 -2.395 -1.475 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.279 -2.894 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.144 -5.211 -0.543 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.054 -4.048 -1.850 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.039 -4.869 -2.499 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.362 -4.561 -0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.867 -6.314 0.837 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.964 -7.983 0.265 1.00 0.00 H new ATOM 468 N ASP A 28 -6.297 -3.813 1.417 1.00 0.00 N ATOM 469 CA ASP A 28 -5.580 -4.272 2.659 1.00 0.00 C ATOM 470 C ASP A 28 -5.848 -3.270 3.800 1.00 0.00 C ATOM 471 O ASP A 28 -6.058 -3.673 4.927 1.00 0.00 O ATOM 472 CB ASP A 28 -4.063 -4.362 2.399 1.00 0.00 C ATOM 473 CG ASP A 28 -3.711 -5.642 1.613 1.00 0.00 C ATOM 474 OD1 ASP A 28 -4.209 -6.706 1.962 1.00 0.00 O ATOM 475 OD2 ASP A 28 -2.936 -5.540 0.681 1.00 0.00 O ATOM 0 H ASP A 28 -5.684 -3.497 0.665 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.948 -5.259 2.938 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.734 -3.486 1.840 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.527 -4.355 3.348 1.00 0.00 H new ATOM 480 N VAL A 29 -5.875 -1.972 3.499 1.00 0.00 N ATOM 481 CA VAL A 29 -6.171 -0.922 4.546 1.00 0.00 C ATOM 482 C VAL A 29 -7.579 -1.186 5.136 1.00 0.00 C ATOM 483 O VAL A 29 -7.782 -1.047 6.332 1.00 0.00 O ATOM 484 CB VAL A 29 -6.110 0.488 3.900 1.00 0.00 C ATOM 485 CG1 VAL A 29 -6.707 1.552 4.837 1.00 0.00 C ATOM 486 CG2 VAL A 29 -4.649 0.854 3.605 1.00 0.00 C ATOM 0 H VAL A 29 -5.703 -1.600 2.565 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.431 -0.970 5.345 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.691 0.464 2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.651 2.530 4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.749 1.309 5.046 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.145 1.572 5.770 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.606 1.844 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.080 0.856 4.534 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.222 0.122 2.919 1.00 0.00 H new