USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 132 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 16 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.18) USER MOD Single : A 17 MET CE :methyl 165:sc=-0.000651 (180deg=-0.0988) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 159:sc= -0.0571 (180deg=-0.705) USER MOD ----------------------------------------------------------------- ATOM 212 N GLN A 16 -0.404 13.847 1.166 1.00 0.00 N ATOM 213 CA GLN A 16 -1.555 12.936 1.139 1.00 0.00 C ATOM 214 C GLN A 16 -1.608 12.111 -0.160 1.00 0.00 C ATOM 215 O GLN A 16 -2.159 11.010 -0.172 1.00 0.00 O ATOM 216 CB GLN A 16 -2.838 13.759 1.344 1.00 0.00 C ATOM 217 CG GLN A 16 -4.106 12.923 1.577 1.00 0.00 C ATOM 218 CD GLN A 16 -3.964 11.969 2.760 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.486 12.318 3.827 1.00 0.00 O ATOM 220 NE2 GLN A 16 -4.366 10.724 2.607 1.00 0.00 N ATOM 0 HA GLN A 16 -1.456 12.212 1.948 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.695 14.423 2.196 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.992 14.391 0.470 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.951 13.590 1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.331 12.351 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.767 10.423 1.719 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.276 10.061 3.377 1.00 0.00 H new ATOM 229 N MET A 17 -0.996 12.600 -1.250 1.00 0.00 N ATOM 230 CA MET A 17 -0.946 11.919 -2.544 1.00 0.00 C ATOM 231 C MET A 17 -0.036 10.691 -2.476 1.00 0.00 C ATOM 232 O MET A 17 -0.438 9.602 -2.895 1.00 0.00 O ATOM 233 CB MET A 17 -0.461 12.904 -3.622 1.00 0.00 C ATOM 234 CG MET A 17 -1.560 13.348 -4.589 1.00 0.00 C ATOM 235 SD MET A 17 -1.686 12.363 -6.108 1.00 0.00 S ATOM 236 CE MET A 17 -2.542 10.879 -5.511 1.00 0.00 C ATOM 0 H MET A 17 -0.514 13.499 -1.252 1.00 0.00 H new ATOM 0 HA MET A 17 -1.946 11.573 -2.805 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.041 13.784 -3.135 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.345 12.439 -4.190 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.517 13.311 -4.069 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.385 14.389 -4.862 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.922 10.312 -6.361 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.846 10.261 -4.944 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.373 11.172 -4.869 1.00 0.00 H new ATOM 245 N ALA A 18 1.151 10.841 -1.870 1.00 0.00 N ATOM 246 CA ALA A 18 2.038 9.711 -1.607 1.00 0.00 C ATOM 247 C ALA A 18 1.369 8.627 -0.751 1.00 0.00 C ATOM 248 O ALA A 18 1.640 7.435 -0.917 1.00 0.00 O ATOM 249 CB ALA A 18 3.336 10.235 -0.967 1.00 0.00 C ATOM 0 H ALA A 18 1.515 11.740 -1.554 1.00 0.00 H new ATOM 0 HA ALA A 18 2.276 9.225 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.006 9.399 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.821 10.934 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.101 10.744 -0.032 1.00 0.00 H new ATOM 255 N ARG A 19 0.418 9.035 0.113 1.00 0.00 N ATOM 256 CA ARG A 19 -0.382 8.138 0.940 1.00 0.00 C ATOM 257 C ARG A 19 -1.467 7.419 0.147 1.00 0.00 C ATOM 258 O ARG A 19 -1.547 6.202 0.269 1.00 0.00 O ATOM 259 CB ARG A 19 -0.978 8.884 2.148 1.00 0.00 C ATOM 260 CG ARG A 19 -0.432 8.312 3.467 1.00 0.00 C ATOM 261 CD ARG A 19 -0.900 6.871 3.764 1.00 0.00 C ATOM 262 NE ARG A 19 -2.114 6.832 4.594 1.00 0.00 N ATOM 263 CZ ARG A 19 -2.962 5.813 4.738 1.00 0.00 C ATOM 264 NH1 ARG A 19 -2.841 4.680 4.094 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.993 5.895 5.553 1.00 0.00 N ATOM 0 H ARG A 19 0.188 10.019 0.251 1.00 0.00 H new ATOM 0 HA ARG A 19 0.294 7.368 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.739 9.945 2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.065 8.801 2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.657 8.331 3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.739 8.960 4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.090 6.353 2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.100 6.330 4.270 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.331 7.680 5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.068 4.543 3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.520 3.934 4.243 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.154 6.749 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.631 5.105 5.650 1.00 0.00 H new ATOM 279 N TYR A 20 -2.252 8.127 -0.673 1.00 0.00 N ATOM 280 CA TYR A 20 -3.272 7.555 -1.555 1.00 0.00 C ATOM 281 C TYR A 20 -2.697 6.383 -2.371 1.00 0.00 C ATOM 282 O TYR A 20 -3.276 5.296 -2.400 1.00 0.00 O ATOM 283 CB TYR A 20 -3.802 8.668 -2.479 1.00 0.00 C ATOM 284 CG TYR A 20 -5.139 9.260 -2.070 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.317 8.501 -2.212 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.210 10.580 -1.588 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.570 9.050 -1.850 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.453 11.136 -1.226 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.635 10.371 -1.348 1.00 0.00 C ATOM 290 OH TYR A 20 -8.819 10.916 -0.965 1.00 0.00 O ATOM 0 H TYR A 20 -2.192 9.143 -0.742 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.093 7.157 -0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.064 9.469 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.892 8.268 -3.489 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.264 7.494 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.309 11.169 -1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.471 8.464 -1.956 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.503 12.149 -0.855 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.670 11.830 -0.646 1.00 0.00 H new ATOM 300 N TYR A 21 -1.528 6.596 -2.985 1.00 0.00 N ATOM 301 CA TYR A 21 -0.848 5.587 -3.789 1.00 0.00 C ATOM 302 C TYR A 21 -0.247 4.447 -2.946 1.00 0.00 C ATOM 303 O TYR A 21 -0.382 3.275 -3.304 1.00 0.00 O ATOM 304 CB TYR A 21 0.217 6.296 -4.627 1.00 0.00 C ATOM 305 CG TYR A 21 0.642 5.521 -5.856 1.00 0.00 C ATOM 306 CD1 TYR A 21 -0.276 5.324 -6.907 1.00 0.00 C ATOM 307 CD2 TYR A 21 1.954 5.028 -5.967 1.00 0.00 C ATOM 308 CE1 TYR A 21 0.116 4.650 -8.075 1.00 0.00 C ATOM 309 CE2 TYR A 21 2.356 4.361 -7.136 1.00 0.00 C ATOM 310 CZ TYR A 21 1.443 4.181 -8.199 1.00 0.00 C ATOM 311 OH TYR A 21 1.842 3.589 -9.352 1.00 0.00 O ATOM 0 H TYR A 21 -1.027 7.483 -2.934 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.577 5.099 -4.436 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.165 7.269 -4.936 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.092 6.481 -4.005 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.287 5.693 -6.814 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.652 5.162 -5.154 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.593 4.491 -8.874 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.365 3.985 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 21 2.782 3.324 -9.275 1.00 0.00 H new ATOM 321 N SER A 22 0.364 4.769 -1.796 1.00 0.00 N ATOM 322 CA SER A 22 0.870 3.766 -0.846 1.00 0.00 C ATOM 323 C SER A 22 -0.250 2.863 -0.318 1.00 0.00 C ATOM 324 O SER A 22 -0.068 1.646 -0.232 1.00 0.00 O ATOM 325 CB SER A 22 1.575 4.436 0.339 1.00 0.00 C ATOM 326 OG SER A 22 2.963 4.508 0.097 1.00 0.00 O ATOM 0 H SER A 22 0.521 5.732 -1.498 1.00 0.00 H new ATOM 0 HA SER A 22 1.584 3.151 -1.394 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.172 5.437 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.386 3.871 1.252 1.00 0.00 H new ATOM 0 HG SER A 22 3.406 4.939 0.858 1.00 0.00 H new ATOM 332 N ALA A 23 -1.406 3.446 -0.009 1.00 0.00 N ATOM 333 CA ALA A 23 -2.594 2.694 0.376 1.00 0.00 C ATOM 334 C ALA A 23 -3.025 1.759 -0.750 1.00 0.00 C ATOM 335 O ALA A 23 -3.355 0.614 -0.459 1.00 0.00 O ATOM 336 CB ALA A 23 -3.743 3.630 0.785 1.00 0.00 C ATOM 0 H ALA A 23 -1.544 4.457 -0.019 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.340 2.089 1.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.613 3.037 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.431 4.240 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.001 4.277 -0.053 1.00 0.00 H new ATOM 342 N LEU A 24 -2.976 2.205 -2.014 1.00 0.00 N ATOM 343 CA LEU A 24 -3.235 1.347 -3.170 1.00 0.00 C ATOM 344 C LEU A 24 -2.280 0.153 -3.189 1.00 0.00 C ATOM 345 O LEU A 24 -2.746 -0.981 -3.275 1.00 0.00 O ATOM 346 CB LEU A 24 -3.142 2.143 -4.492 1.00 0.00 C ATOM 347 CG LEU A 24 -4.414 2.054 -5.364 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.227 2.894 -6.640 1.00 0.00 C ATOM 349 CD2 LEU A 24 -4.768 0.616 -5.763 1.00 0.00 C ATOM 0 H LEU A 24 -2.756 3.170 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.253 0.968 -3.079 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.943 3.190 -4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.292 1.776 -5.067 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.236 2.439 -4.760 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.126 2.829 -7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.047 3.934 -6.368 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.375 2.514 -7.204 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.670 0.620 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.946 0.184 -6.333 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.940 0.021 -4.866 1.00 0.00 H new ATOM 361 N ARG A 25 -0.969 0.385 -3.048 1.00 0.00 N ATOM 362 CA ARG A 25 0.020 -0.701 -2.989 1.00 0.00 C ATOM 363 C ARG A 25 -0.332 -1.695 -1.890 1.00 0.00 C ATOM 364 O ARG A 25 -0.456 -2.881 -2.181 1.00 0.00 O ATOM 365 CB ARG A 25 1.458 -0.162 -2.820 1.00 0.00 C ATOM 366 CG ARG A 25 2.505 -1.084 -3.455 1.00 0.00 C ATOM 367 CD ARG A 25 2.324 -1.153 -4.980 1.00 0.00 C ATOM 368 NE ARG A 25 3.599 -1.392 -5.694 1.00 0.00 N ATOM 369 CZ ARG A 25 3.733 -1.557 -7.003 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.703 -1.566 -7.813 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.930 -1.715 -7.533 1.00 0.00 N ATOM 0 H ARG A 25 -0.566 1.319 -2.972 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.012 -1.226 -3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.528 0.828 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.677 -0.045 -1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.505 -0.721 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.421 -2.084 -3.029 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.621 -1.950 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.884 -0.220 -5.333 1.00 0.00 H new ATOM 0 HE ARG A 25 4.448 -1.433 -5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.761 -1.444 -7.442 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.843 -1.695 -8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.757 -1.711 -6.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.029 -1.842 -8.540 1.00 0.00 H new ATOM 385 N ARG A 26 -0.550 -1.214 -0.659 1.00 0.00 N ATOM 386 CA ARG A 26 -0.903 -2.067 0.478 1.00 0.00 C ATOM 387 C ARG A 26 -2.213 -2.816 0.252 1.00 0.00 C ATOM 388 O ARG A 26 -2.246 -4.026 0.431 1.00 0.00 O ATOM 389 CB ARG A 26 -0.936 -1.240 1.772 1.00 0.00 C ATOM 390 CG ARG A 26 -0.642 -2.133 2.992 1.00 0.00 C ATOM 391 CD ARG A 26 0.563 -1.649 3.797 1.00 0.00 C ATOM 392 NE ARG A 26 1.349 -2.771 4.354 1.00 0.00 N ATOM 393 CZ ARG A 26 2.519 -2.669 4.961 1.00 0.00 C ATOM 394 NH1 ARG A 26 3.076 -1.500 5.186 1.00 0.00 N ATOM 395 NH2 ARG A 26 3.176 -3.739 5.348 1.00 0.00 N ATOM 0 H ARG A 26 -0.486 -0.223 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.130 -2.829 0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.201 -0.437 1.716 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.913 -0.770 1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.519 -2.159 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.463 -3.154 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.204 -1.040 3.159 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.221 -1.008 4.610 1.00 0.00 H new ATOM 0 HE ARG A 26 0.953 -3.707 4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.605 -0.645 4.890 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.980 -1.448 5.656 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.784 -4.666 5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.078 -3.643 5.815 1.00 0.00 H new ATOM 409 N TYR A 27 -3.267 -2.116 -0.176 1.00 0.00 N ATOM 410 CA TYR A 27 -4.585 -2.655 -0.502 1.00 0.00 C ATOM 411 C TYR A 27 -4.502 -3.745 -1.573 1.00 0.00 C ATOM 412 O TYR A 27 -5.126 -4.786 -1.423 1.00 0.00 O ATOM 413 CB TYR A 27 -5.479 -1.493 -0.953 1.00 0.00 C ATOM 414 CG TYR A 27 -6.896 -1.863 -1.349 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.821 -2.240 -0.361 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.290 -1.786 -2.699 1.00 0.00 C ATOM 417 CE1 TYR A 27 -9.149 -2.537 -0.719 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.620 -2.077 -3.061 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.555 -2.449 -2.071 1.00 0.00 C ATOM 420 OH TYR A 27 -10.843 -2.708 -2.421 1.00 0.00 O ATOM 0 H TYR A 27 -3.219 -1.106 -0.311 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.013 -3.130 0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.527 -0.762 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.002 -1.001 -1.801 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.513 -2.302 0.672 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.573 -1.504 -3.456 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.859 -2.832 0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.924 -2.016 -4.095 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.947 -2.599 -3.389 1.00 0.00 H new ATOM 430 N ILE A 28 -3.680 -3.552 -2.611 1.00 0.00 N ATOM 431 CA ILE A 28 -3.438 -4.533 -3.675 1.00 0.00 C ATOM 432 C ILE A 28 -2.631 -5.727 -3.141 1.00 0.00 C ATOM 433 O ILE A 28 -3.007 -6.878 -3.386 1.00 0.00 O ATOM 434 CB ILE A 28 -2.776 -3.829 -4.877 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.757 -2.816 -5.522 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.233 -4.823 -5.922 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.799 -3.400 -6.481 1.00 0.00 C ATOM 0 H ILE A 28 -3.152 -2.688 -2.737 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.382 -4.949 -4.026 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.913 -3.284 -4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.282 -2.292 -4.724 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.173 -2.071 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.778 -4.273 -6.746 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.485 -5.466 -5.458 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.051 -5.434 -6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.427 -2.598 -6.868 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.293 -3.897 -7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.419 -4.121 -5.949 1.00 0.00 H new ATOM 448 N ASN A 29 -1.578 -5.470 -2.352 1.00 0.00 N ATOM 449 CA ASN A 29 -0.821 -6.513 -1.661 1.00 0.00 C ATOM 450 C ASN A 29 -1.700 -7.312 -0.686 1.00 0.00 C ATOM 451 O ASN A 29 -1.438 -8.493 -0.494 1.00 0.00 O ATOM 452 CB ASN A 29 0.410 -5.908 -0.939 1.00 0.00 C ATOM 453 CG ASN A 29 1.714 -6.609 -1.282 1.00 0.00 C ATOM 454 OD1 ASN A 29 2.638 -6.023 -1.828 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.851 -7.875 -0.943 1.00 0.00 N ATOM 0 H ASN A 29 -1.229 -4.528 -2.177 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.466 -7.215 -2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.493 -4.853 -1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.251 -5.958 0.138 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.726 -8.363 -1.136 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.082 -8.367 -0.487 1.00 0.00 H new ATOM 462 N MET A 30 -2.731 -6.690 -0.088 1.00 0.00 N ATOM 463 CA MET A 30 -3.684 -7.302 0.839 1.00 0.00 C ATOM 464 C MET A 30 -4.902 -7.951 0.149 1.00 0.00 C ATOM 465 O MET A 30 -5.458 -8.906 0.686 1.00 0.00 O ATOM 466 CB MET A 30 -4.156 -6.302 1.912 1.00 0.00 C ATOM 467 CG MET A 30 -3.316 -6.410 3.201 1.00 0.00 C ATOM 468 SD MET A 30 -2.482 -4.914 3.785 1.00 0.00 S ATOM 469 CE MET A 30 -3.876 -3.760 3.831 1.00 0.00 C ATOM 0 H MET A 30 -2.927 -5.702 -0.249 1.00 0.00 H new ATOM 0 HA MET A 30 -3.129 -8.109 1.318 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.090 -5.288 1.518 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.205 -6.486 2.145 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.969 -6.764 3.999 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.558 -7.178 3.045 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.640 -2.931 4.499 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.064 -3.376 2.828 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.764 -4.277 4.194 1.00 0.00 H new