USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 124 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 280 SER OG : rot -2:sc= 0.603! USER MOD Set 1.2: A 281 MET CE :methyl -170:sc= -8.37! (180deg=-8.82!) USER MOD Single : A 279 SER OG : rot 180:sc= 0 USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.57 USER MOD Single : A 286 GLN : amide:sc= -6.59! C(o=-6.6!,f=-4.4!) USER MOD Single : A 289 TYR OH : rot 110:sc= 0.757 USER MOD Single : A 291 MET CE :methyl -164:sc= -9.8! (180deg=-11.5!) USER MOD Single : A 292 GLN : amide:sc= -0.0278 X(o=-0.028,f=0) USER MOD Single : A 293 MET CE :methyl -160:sc= -0.284 (180deg=-1.11) USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.464 2.478 5.509 1.00 0.00 N ATOM 231 CA LEU A 278 26.177 2.080 6.720 1.00 0.00 C ATOM 232 C LEU A 278 25.222 1.889 7.895 1.00 0.00 C ATOM 233 O LEU A 278 25.596 1.331 8.927 1.00 0.00 O ATOM 234 CB LEU A 278 27.230 3.129 7.078 1.00 0.00 C ATOM 235 CG LEU A 278 28.144 2.754 8.244 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.372 2.018 7.737 1.00 0.00 C ATOM 237 CD2 LEU A 278 28.547 3.996 9.025 1.00 0.00 C ATOM 0 HA LEU A 278 26.664 1.126 6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 278 27.846 3.318 6.199 1.00 0.00 H new ATOM 0 HB3 LEU A 278 26.723 4.063 7.319 1.00 0.00 H new ATOM 0 HG LEU A 278 27.598 2.091 8.915 1.00 0.00 H new ATOM 0 HD11 LEU A 278 30.013 1.757 8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.064 1.109 7.221 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.921 2.659 7.047 1.00 0.00 H new ATOM 0 HD21 LEU A 278 29.198 3.711 9.852 1.00 0.00 H new ATOM 0 HD22 LEU A 278 29.077 4.684 8.366 1.00 0.00 H new ATOM 0 HD23 LEU A 278 27.655 4.484 9.417 1.00 0.00 H new ATOM 249 N SER A 279 23.991 2.361 7.738 1.00 0.00 N ATOM 250 CA SER A 279 22.987 2.250 8.790 1.00 0.00 C ATOM 251 C SER A 279 22.658 0.792 9.107 1.00 0.00 C ATOM 252 O SER A 279 22.223 0.476 10.214 1.00 0.00 O ATOM 253 CB SER A 279 21.712 2.993 8.384 1.00 0.00 C ATOM 254 OG SER A 279 20.848 3.170 9.494 1.00 0.00 O ATOM 0 H SER A 279 23.663 2.825 6.891 1.00 0.00 H new ATOM 0 HA SER A 279 23.403 2.704 9.690 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.972 3.964 7.963 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.196 2.435 7.603 1.00 0.00 H new ATOM 0 HG SER A 279 20.042 3.648 9.208 1.00 0.00 H new ATOM 260 N SER A 280 22.853 -0.093 8.132 1.00 0.00 N ATOM 261 CA SER A 280 22.558 -1.509 8.327 1.00 0.00 C ATOM 262 C SER A 280 23.749 -2.397 7.968 1.00 0.00 C ATOM 263 O SER A 280 23.744 -3.594 8.252 1.00 0.00 O ATOM 264 CB SER A 280 21.341 -1.913 7.492 1.00 0.00 C ATOM 265 OG SER A 280 21.229 -3.322 7.399 1.00 0.00 O ATOM 0 H SER A 280 23.211 0.143 7.207 1.00 0.00 H new ATOM 0 HA SER A 280 22.343 -1.654 9.386 1.00 0.00 H new ATOM 0 HB2 SER A 280 20.436 -1.502 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 280 21.424 -1.485 6.493 1.00 0.00 H new ATOM 0 HG SER A 280 21.985 -3.741 7.861 1.00 0.00 H new ATOM 271 N MET A 281 24.768 -1.811 7.344 1.00 0.00 N ATOM 272 CA MET A 281 25.957 -2.566 6.956 1.00 0.00 C ATOM 273 C MET A 281 27.065 -2.355 7.972 1.00 0.00 C ATOM 274 O MET A 281 27.907 -3.225 8.183 1.00 0.00 O ATOM 275 CB MET A 281 26.439 -2.136 5.571 1.00 0.00 C ATOM 276 CG MET A 281 26.232 -3.191 4.500 1.00 0.00 C ATOM 277 SD MET A 281 24.667 -2.994 3.629 1.00 0.00 S ATOM 278 CE MET A 281 23.638 -2.355 4.946 1.00 0.00 C ATOM 0 H MET A 281 24.795 -0.822 7.097 1.00 0.00 H new ATOM 0 HA MET A 281 25.696 -3.624 6.924 1.00 0.00 H new ATOM 0 HB2 MET A 281 25.914 -1.226 5.279 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.499 -1.889 5.625 1.00 0.00 H new ATOM 0 HG2 MET A 281 27.052 -3.142 3.783 1.00 0.00 H new ATOM 0 HG3 MET A 281 26.267 -4.180 4.957 1.00 0.00 H new ATOM 0 HE1 MET A 281 22.597 -2.346 4.623 1.00 0.00 H new ATOM 0 HE2 MET A 281 23.739 -2.989 5.827 1.00 0.00 H new ATOM 0 HE3 MET A 281 23.950 -1.340 5.192 1.00 0.00 H new ATOM 288 N THR A 282 27.038 -1.182 8.590 1.00 0.00 N ATOM 289 CA THR A 282 28.017 -0.793 9.605 1.00 0.00 C ATOM 290 C THR A 282 29.301 -1.623 9.528 1.00 0.00 C ATOM 291 O THR A 282 30.207 -1.297 8.774 1.00 0.00 O ATOM 292 CB THR A 282 27.400 -0.910 11.000 1.00 0.00 C ATOM 293 OG1 THR A 282 28.408 -1.089 11.980 1.00 0.00 O ATOM 294 CG2 THR A 282 26.424 -2.058 11.131 1.00 0.00 C ATOM 0 H THR A 282 26.334 -0.468 8.403 1.00 0.00 H new ATOM 0 HA THR A 282 28.291 0.244 9.408 1.00 0.00 H new ATOM 0 HB THR A 282 26.859 0.023 11.154 1.00 0.00 H new ATOM 0 HG1 THR A 282 27.994 -1.160 12.866 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.025 -2.082 12.145 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.607 -1.924 10.422 1.00 0.00 H new ATOM 0 HG23 THR A 282 26.936 -2.997 10.920 1.00 0.00 H new ATOM 302 N GLU A 283 29.371 -2.684 10.326 1.00 0.00 N ATOM 303 CA GLU A 283 30.547 -3.551 10.370 1.00 0.00 C ATOM 304 C GLU A 283 31.060 -3.906 8.978 1.00 0.00 C ATOM 305 O GLU A 283 32.218 -3.652 8.657 1.00 0.00 O ATOM 306 CB GLU A 283 30.226 -4.834 11.139 1.00 0.00 C ATOM 307 CG GLU A 283 31.368 -5.317 12.018 1.00 0.00 C ATOM 308 CD GLU A 283 30.945 -5.537 13.456 1.00 0.00 C ATOM 309 OE1 GLU A 283 29.773 -5.907 13.679 1.00 0.00 O ATOM 310 OE2 GLU A 283 31.784 -5.338 14.360 1.00 0.00 O ATOM 0 H GLU A 283 28.621 -2.967 10.957 1.00 0.00 H new ATOM 0 HA GLU A 283 31.334 -2.996 10.881 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.346 -4.665 11.760 1.00 0.00 H new ATOM 0 HB3 GLU A 283 29.968 -5.619 10.428 1.00 0.00 H new ATOM 0 HG2 GLU A 283 31.764 -6.248 11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 283 32.177 -4.587 11.989 1.00 0.00 H new ATOM 317 N GLU A 284 30.208 -4.524 8.169 1.00 0.00 N ATOM 318 CA GLU A 284 30.593 -4.943 6.824 1.00 0.00 C ATOM 319 C GLU A 284 30.877 -3.756 5.903 1.00 0.00 C ATOM 320 O GLU A 284 31.617 -3.885 4.928 1.00 0.00 O ATOM 321 CB GLU A 284 29.504 -5.826 6.214 1.00 0.00 C ATOM 322 CG GLU A 284 28.182 -5.107 6.010 1.00 0.00 C ATOM 323 CD GLU A 284 27.113 -5.565 6.982 1.00 0.00 C ATOM 324 OE1 GLU A 284 27.443 -5.782 8.168 1.00 0.00 O ATOM 325 OE2 GLU A 284 25.947 -5.706 6.559 1.00 0.00 O ATOM 0 H GLU A 284 29.245 -4.747 8.420 1.00 0.00 H new ATOM 0 HA GLU A 284 31.518 -5.512 6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.852 -6.207 5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.343 -6.689 6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 284 28.335 -4.034 6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 284 27.836 -5.274 4.990 1.00 0.00 H new ATOM 332 N GLU A 285 30.279 -2.609 6.201 1.00 0.00 N ATOM 333 CA GLU A 285 30.466 -1.416 5.378 1.00 0.00 C ATOM 334 C GLU A 285 31.825 -0.755 5.625 1.00 0.00 C ATOM 335 O GLU A 285 32.409 -0.162 4.719 1.00 0.00 O ATOM 336 CB GLU A 285 29.345 -0.410 5.644 1.00 0.00 C ATOM 337 CG GLU A 285 28.454 -0.158 4.438 1.00 0.00 C ATOM 338 CD GLU A 285 29.043 0.855 3.477 1.00 0.00 C ATOM 339 OE1 GLU A 285 29.860 0.456 2.621 1.00 0.00 O ATOM 340 OE2 GLU A 285 28.687 2.046 3.581 1.00 0.00 O ATOM 0 H GLU A 285 29.662 -2.478 7.003 1.00 0.00 H new ATOM 0 HA GLU A 285 30.435 -1.733 4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.732 -0.772 6.469 1.00 0.00 H new ATOM 0 HB3 GLU A 285 29.784 0.535 5.964 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.288 -1.098 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 285 27.480 0.194 4.778 1.00 0.00 H new ATOM 347 N GLN A 286 32.320 -0.856 6.855 1.00 0.00 N ATOM 348 CA GLN A 286 33.605 -0.261 7.218 1.00 0.00 C ATOM 349 C GLN A 286 34.735 -1.256 6.993 1.00 0.00 C ATOM 350 O GLN A 286 35.869 -0.876 6.697 1.00 0.00 O ATOM 351 CB GLN A 286 33.581 0.197 8.679 1.00 0.00 C ATOM 352 CG GLN A 286 32.181 0.260 9.269 1.00 0.00 C ATOM 353 CD GLN A 286 31.969 1.448 10.183 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.922 2.013 10.721 1.00 0.00 O ATOM 355 NE2 GLN A 286 30.709 1.830 10.363 1.00 0.00 N ATOM 0 H GLN A 286 31.852 -1.344 7.618 1.00 0.00 H new ATOM 0 HA GLN A 286 33.779 0.607 6.582 1.00 0.00 H new ATOM 0 HB2 GLN A 286 34.188 -0.484 9.275 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.042 1.182 8.751 1.00 0.00 H new ATOM 0 HG2 GLN A 286 31.454 0.300 8.458 1.00 0.00 H new ATOM 0 HG3 GLN A 286 31.987 -0.657 9.826 1.00 0.00 H new ATOM 0 HE21 GLN A 286 29.953 1.330 9.895 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.498 2.623 10.969 1.00 0.00 H new ATOM 364 N ILE A 287 34.406 -2.536 7.100 1.00 0.00 N ATOM 365 CA ILE A 287 35.376 -3.590 6.877 1.00 0.00 C ATOM 366 C ILE A 287 35.562 -3.747 5.390 1.00 0.00 C ATOM 367 O ILE A 287 36.663 -3.985 4.896 1.00 0.00 O ATOM 368 CB ILE A 287 34.925 -4.924 7.486 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.711 -5.469 6.750 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.625 -4.756 8.966 1.00 0.00 C ATOM 371 CD1 ILE A 287 34.053 -6.332 5.554 1.00 0.00 C ATOM 0 H ILE A 287 33.471 -2.866 7.341 1.00 0.00 H new ATOM 0 HA ILE A 287 36.312 -3.315 7.363 1.00 0.00 H new ATOM 0 HB ILE A 287 35.737 -5.643 7.378 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.109 -6.053 7.446 1.00 0.00 H new ATOM 0 HG13 ILE A 287 33.095 -4.634 6.418 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.306 -5.711 9.383 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.522 -4.415 9.483 1.00 0.00 H new ATOM 0 HG23 ILE A 287 33.831 -4.021 9.095 1.00 0.00 H new ATOM 0 HD11 ILE A 287 33.134 -6.682 5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.629 -5.748 4.836 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.643 -7.189 5.880 1.00 0.00 H new ATOM 383 N ALA A 288 34.462 -3.550 4.681 1.00 0.00 N ATOM 384 CA ALA A 288 34.469 -3.600 3.244 1.00 0.00 C ATOM 385 C ALA A 288 35.251 -2.397 2.760 1.00 0.00 C ATOM 386 O ALA A 288 36.156 -2.499 1.939 1.00 0.00 O ATOM 387 CB ALA A 288 33.047 -3.583 2.703 1.00 0.00 C ATOM 0 H ALA A 288 33.549 -3.353 5.091 1.00 0.00 H new ATOM 0 HA ALA A 288 34.932 -4.520 2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 288 33.072 -3.621 1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.502 -4.447 3.084 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.547 -2.669 3.023 1.00 0.00 H new ATOM 393 N TYR A 289 34.936 -1.248 3.328 1.00 0.00 N ATOM 394 CA TYR A 289 35.654 -0.040 2.979 1.00 0.00 C ATOM 395 C TYR A 289 37.146 -0.298 3.124 1.00 0.00 C ATOM 396 O TYR A 289 37.961 0.200 2.346 1.00 0.00 O ATOM 397 CB TYR A 289 35.233 1.109 3.882 1.00 0.00 C ATOM 398 CG TYR A 289 33.900 1.722 3.518 1.00 0.00 C ATOM 399 CD1 TYR A 289 33.199 1.299 2.395 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.343 2.726 4.299 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.981 1.859 2.062 1.00 0.00 C ATOM 402 CE2 TYR A 289 32.127 3.291 3.973 1.00 0.00 C ATOM 403 CZ TYR A 289 31.450 2.856 2.853 1.00 0.00 C ATOM 404 OH TYR A 289 30.239 3.418 2.524 1.00 0.00 O ATOM 0 H TYR A 289 34.199 -1.127 4.023 1.00 0.00 H new ATOM 0 HA TYR A 289 35.424 0.235 1.950 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.188 0.751 4.911 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.999 1.884 3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.613 0.520 1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.870 3.070 5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 289 31.448 1.518 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.707 4.070 4.592 1.00 0.00 H new ATOM 0 HH TYR A 289 29.563 3.144 3.178 1.00 0.00 H new ATOM 414 N ALA A 290 37.487 -1.102 4.129 1.00 0.00 N ATOM 415 CA ALA A 290 38.872 -1.457 4.391 1.00 0.00 C ATOM 416 C ALA A 290 39.449 -2.282 3.246 1.00 0.00 C ATOM 417 O ALA A 290 40.543 -1.994 2.759 1.00 0.00 O ATOM 418 CB ALA A 290 38.984 -2.217 5.703 1.00 0.00 C ATOM 0 H ALA A 290 36.817 -1.519 4.775 1.00 0.00 H new ATOM 0 HA ALA A 290 39.450 -0.537 4.470 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.027 -2.476 5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.617 -1.593 6.518 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.388 -3.128 5.648 1.00 0.00 H new ATOM 424 N MET A 291 38.714 -3.306 2.808 1.00 0.00 N ATOM 425 CA MET A 291 39.191 -4.144 1.709 1.00 0.00 C ATOM 426 C MET A 291 39.192 -3.358 0.403 1.00 0.00 C ATOM 427 O MET A 291 39.818 -3.763 -0.576 1.00 0.00 O ATOM 428 CB MET A 291 38.351 -5.421 1.566 1.00 0.00 C ATOM 429 CG MET A 291 36.880 -5.178 1.266 1.00 0.00 C ATOM 430 SD MET A 291 36.590 -4.539 -0.401 1.00 0.00 S ATOM 431 CE MET A 291 35.195 -3.444 -0.124 1.00 0.00 C ATOM 0 H MET A 291 37.805 -3.571 3.188 1.00 0.00 H new ATOM 0 HA MET A 291 40.213 -4.445 1.941 1.00 0.00 H new ATOM 0 HB2 MET A 291 38.775 -6.032 0.769 1.00 0.00 H new ATOM 0 HB3 MET A 291 38.430 -5.998 2.487 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.331 -6.111 1.391 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.479 -4.472 1.994 1.00 0.00 H new ATOM 0 HE1 MET A 291 34.727 -3.202 -1.078 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.468 -3.937 0.522 1.00 0.00 H new ATOM 0 HE3 MET A 291 35.541 -2.527 0.353 1.00 0.00 H new ATOM 441 N GLN A 292 38.499 -2.222 0.403 1.00 0.00 N ATOM 442 CA GLN A 292 38.431 -1.369 -0.777 1.00 0.00 C ATOM 443 C GLN A 292 39.749 -0.631 -0.970 1.00 0.00 C ATOM 444 O GLN A 292 40.351 -0.683 -2.043 1.00 0.00 O ATOM 445 CB GLN A 292 37.284 -0.365 -0.646 1.00 0.00 C ATOM 446 CG GLN A 292 37.336 0.759 -1.667 1.00 0.00 C ATOM 447 CD GLN A 292 35.994 1.014 -2.324 1.00 0.00 C ATOM 448 OE1 GLN A 292 35.410 2.088 -2.173 1.00 0.00 O ATOM 449 NE2 GLN A 292 35.497 0.026 -3.058 1.00 0.00 N ATOM 0 H GLN A 292 37.978 -1.872 1.207 1.00 0.00 H new ATOM 0 HA GLN A 292 38.247 -1.999 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.337 -0.894 -0.749 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.302 0.065 0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 292 37.677 1.672 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.071 0.514 -2.434 1.00 0.00 H new ATOM 0 HE21 GLN A 292 36.015 -0.847 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 292 34.597 0.140 -3.524 1.00 0.00 H new ATOM 458 N MET A 293 40.195 0.049 0.081 1.00 0.00 N ATOM 459 CA MET A 293 41.448 0.791 0.033 1.00 0.00 C ATOM 460 C MET A 293 42.631 -0.165 -0.069 1.00 0.00 C ATOM 461 O MET A 293 43.687 0.190 -0.592 1.00 0.00 O ATOM 462 CB MET A 293 41.595 1.668 1.276 1.00 0.00 C ATOM 463 CG MET A 293 42.155 0.928 2.480 1.00 0.00 C ATOM 464 SD MET A 293 42.287 1.978 3.941 1.00 0.00 S ATOM 465 CE MET A 293 43.074 3.428 3.244 1.00 0.00 C ATOM 0 H MET A 293 39.707 0.101 0.975 1.00 0.00 H new ATOM 0 HA MET A 293 41.434 1.429 -0.851 1.00 0.00 H new ATOM 0 HB2 MET A 293 42.247 2.509 1.042 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.621 2.082 1.535 1.00 0.00 H new ATOM 0 HG2 MET A 293 41.516 0.075 2.707 1.00 0.00 H new ATOM 0 HG3 MET A 293 43.140 0.531 2.232 1.00 0.00 H new ATOM 0 HE1 MET A 293 43.540 4.007 4.041 1.00 0.00 H new ATOM 0 HE2 MET A 293 43.835 3.120 2.527 1.00 0.00 H new ATOM 0 HE3 MET A 293 42.327 4.041 2.740 1.00 0.00 H new ATOM 475 N SER A 294 42.443 -1.381 0.435 1.00 0.00 N ATOM 476 CA SER A 294 43.491 -2.393 0.403 1.00 0.00 C ATOM 477 C SER A 294 43.592 -3.032 -0.979 1.00 0.00 C ATOM 478 O SER A 294 44.664 -3.471 -1.394 1.00 0.00 O ATOM 479 CB SER A 294 43.222 -3.469 1.457 1.00 0.00 C ATOM 480 OG SER A 294 44.431 -4.044 1.921 1.00 0.00 O ATOM 0 H SER A 294 41.573 -1.689 0.871 1.00 0.00 H new ATOM 0 HA SER A 294 44.439 -1.904 0.626 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.678 -3.033 2.295 1.00 0.00 H new ATOM 0 HB3 SER A 294 42.586 -4.246 1.033 1.00 0.00 H new ATOM 0 HG SER A 294 44.231 -4.727 2.595 1.00 0.00 H new