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 180:sc= 0 USER MOD Set 1.2: A 281 MET CE :methyl -159:sc= -3.64! (180deg=-4.68!) USER MOD Single : A 279 SER OG : rot -5:sc= 0.723 USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.653 USER MOD Single : A 286 GLN : amide:sc= 0.471 X(o=0.47,f=0) USER MOD Single : A 289 TYR OH : rot 180:sc= 0 USER MOD Single : A 291 MET CE :methyl -111:sc= -9! (180deg=-10.4!) USER MOD Single : A 292 GLN : amide:sc= -0.0684 K(o=-0.068,f=-1.4!) USER MOD Single : A 293 MET CE :methyl -138:sc= -1.7! (180deg=-4.79!) USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.048 2.411 4.716 1.00 0.00 N ATOM 231 CA LEU A 278 26.117 2.283 5.694 1.00 0.00 C ATOM 232 C LEU A 278 25.608 2.151 7.136 1.00 0.00 C ATOM 233 O LEU A 278 26.347 1.707 8.014 1.00 0.00 O ATOM 234 CB LEU A 278 27.060 3.466 5.577 1.00 0.00 C ATOM 235 CG LEU A 278 28.054 3.588 6.711 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.438 3.817 6.150 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.642 4.713 7.639 1.00 0.00 C ATOM 0 HA LEU A 278 26.645 1.356 5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 278 27.607 3.387 4.638 1.00 0.00 H new ATOM 0 HB3 LEU A 278 26.470 4.381 5.527 1.00 0.00 H new ATOM 0 HG LEU A 278 28.069 2.664 7.289 1.00 0.00 H new ATOM 0 HD11 LEU A 278 30.152 3.905 6.969 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.716 2.977 5.514 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.445 4.735 5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 278 28.362 4.795 8.453 1.00 0.00 H new ATOM 0 HD22 LEU A 278 27.613 5.651 7.084 1.00 0.00 H new ATOM 0 HD23 LEU A 278 26.654 4.503 8.048 1.00 0.00 H new ATOM 249 N SER A 279 24.360 2.536 7.386 1.00 0.00 N ATOM 250 CA SER A 279 23.792 2.451 8.728 1.00 0.00 C ATOM 251 C SER A 279 23.229 1.059 9.002 1.00 0.00 C ATOM 252 O SER A 279 22.765 0.776 10.107 1.00 0.00 O ATOM 253 CB SER A 279 22.692 3.500 8.905 1.00 0.00 C ATOM 254 OG SER A 279 22.025 3.336 10.144 1.00 0.00 O ATOM 0 H SER A 279 23.725 2.908 6.680 1.00 0.00 H new ATOM 0 HA SER A 279 24.592 2.644 9.443 1.00 0.00 H new ATOM 0 HB2 SER A 279 23.126 4.499 8.851 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.974 3.420 8.089 1.00 0.00 H new ATOM 0 HG SER A 279 22.364 2.535 10.595 1.00 0.00 H new ATOM 260 N SER A 280 23.269 0.195 7.994 1.00 0.00 N ATOM 261 CA SER A 280 22.758 -1.164 8.135 1.00 0.00 C ATOM 262 C SER A 280 23.871 -2.192 7.950 1.00 0.00 C ATOM 263 O SER A 280 23.650 -3.393 8.107 1.00 0.00 O ATOM 264 CB SER A 280 21.640 -1.418 7.123 1.00 0.00 C ATOM 265 OG SER A 280 21.591 -0.390 6.150 1.00 0.00 O ATOM 0 H SER A 280 23.649 0.410 7.072 1.00 0.00 H new ATOM 0 HA SER A 280 22.358 -1.270 9.144 1.00 0.00 H new ATOM 0 HB2 SER A 280 21.799 -2.379 6.634 1.00 0.00 H new ATOM 0 HB3 SER A 280 20.683 -1.479 7.641 1.00 0.00 H new ATOM 0 HG SER A 280 20.869 -0.576 5.514 1.00 0.00 H new ATOM 271 N MET A 281 25.065 -1.715 7.614 1.00 0.00 N ATOM 272 CA MET A 281 26.208 -2.597 7.407 1.00 0.00 C ATOM 273 C MET A 281 27.311 -2.309 8.421 1.00 0.00 C ATOM 274 O MET A 281 28.131 -3.172 8.713 1.00 0.00 O ATOM 275 CB MET A 281 26.743 -2.440 5.986 1.00 0.00 C ATOM 276 CG MET A 281 25.926 -3.189 4.947 1.00 0.00 C ATOM 277 SD MET A 281 25.478 -2.155 3.540 1.00 0.00 S ATOM 278 CE MET A 281 24.948 -0.661 4.372 1.00 0.00 C ATOM 0 H MET A 281 25.266 -0.724 7.479 1.00 0.00 H new ATOM 0 HA MET A 281 25.876 -3.625 7.550 1.00 0.00 H new ATOM 0 HB2 MET A 281 26.762 -1.381 5.728 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.773 -2.795 5.952 1.00 0.00 H new ATOM 0 HG2 MET A 281 26.495 -4.049 4.594 1.00 0.00 H new ATOM 0 HG3 MET A 281 25.019 -3.575 5.413 1.00 0.00 H new ATOM 0 HE1 MET A 281 24.308 -0.082 3.707 1.00 0.00 H new ATOM 0 HE2 MET A 281 24.392 -0.923 5.272 1.00 0.00 H new ATOM 0 HE3 MET A 281 25.821 -0.067 4.644 1.00 0.00 H new ATOM 288 N THR A 282 27.309 -1.090 8.952 1.00 0.00 N ATOM 289 CA THR A 282 28.293 -0.658 9.949 1.00 0.00 C ATOM 290 C THR A 282 29.600 -1.450 9.871 1.00 0.00 C ATOM 291 O THR A 282 30.567 -1.012 9.248 1.00 0.00 O ATOM 292 CB THR A 282 27.702 -0.785 11.353 1.00 0.00 C ATOM 293 OG1 THR A 282 28.721 -1.037 12.305 1.00 0.00 O ATOM 294 CG2 THR A 282 26.679 -1.893 11.470 1.00 0.00 C ATOM 0 H THR A 282 26.628 -0.372 8.706 1.00 0.00 H new ATOM 0 HA THR A 282 28.530 0.383 9.731 1.00 0.00 H new ATOM 0 HB THR A 282 27.208 0.167 11.548 1.00 0.00 H new ATOM 0 HG1 THR A 282 28.323 -1.113 13.197 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.298 -1.930 12.491 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.855 -1.702 10.782 1.00 0.00 H new ATOM 0 HG23 THR A 282 27.145 -2.846 11.222 1.00 0.00 H new ATOM 302 N GLU A 283 29.623 -2.609 10.523 1.00 0.00 N ATOM 303 CA GLU A 283 30.811 -3.459 10.551 1.00 0.00 C ATOM 304 C GLU A 283 31.175 -3.979 9.163 1.00 0.00 C ATOM 305 O GLU A 283 32.296 -3.788 8.701 1.00 0.00 O ATOM 306 CB GLU A 283 30.592 -4.636 11.504 1.00 0.00 C ATOM 307 CG GLU A 283 31.881 -5.193 12.089 1.00 0.00 C ATOM 308 CD GLU A 283 31.706 -6.586 12.662 1.00 0.00 C ATOM 309 OE1 GLU A 283 30.586 -6.908 13.110 1.00 0.00 O ATOM 310 OE2 GLU A 283 32.690 -7.356 12.661 1.00 0.00 O ATOM 0 H GLU A 283 28.828 -2.983 11.042 1.00 0.00 H new ATOM 0 HA GLU A 283 31.641 -2.848 10.905 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.941 -4.317 12.318 1.00 0.00 H new ATOM 0 HB3 GLU A 283 30.071 -5.432 10.972 1.00 0.00 H new ATOM 0 HG2 GLU A 283 32.647 -5.216 11.314 1.00 0.00 H new ATOM 0 HG3 GLU A 283 32.239 -4.524 12.872 1.00 0.00 H new ATOM 317 N GLU A 284 30.233 -4.653 8.511 1.00 0.00 N ATOM 318 CA GLU A 284 30.471 -5.215 7.181 1.00 0.00 C ATOM 319 C GLU A 284 30.770 -4.130 6.152 1.00 0.00 C ATOM 320 O GLU A 284 31.454 -4.380 5.162 1.00 0.00 O ATOM 321 CB GLU A 284 29.268 -6.041 6.724 1.00 0.00 C ATOM 322 CG GLU A 284 28.495 -6.670 7.867 1.00 0.00 C ATOM 323 CD GLU A 284 28.166 -8.129 7.615 1.00 0.00 C ATOM 324 OE1 GLU A 284 28.415 -8.606 6.489 1.00 0.00 O ATOM 325 OE2 GLU A 284 27.660 -8.792 8.544 1.00 0.00 O ATOM 0 H GLU A 284 29.297 -4.825 8.879 1.00 0.00 H new ATOM 0 HA GLU A 284 31.346 -5.860 7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 284 28.596 -5.403 6.150 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.612 -6.828 6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 284 29.078 -6.586 8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 284 27.570 -6.115 8.024 1.00 0.00 H new ATOM 332 N GLU A 285 30.260 -2.930 6.385 1.00 0.00 N ATOM 333 CA GLU A 285 30.495 -1.819 5.462 1.00 0.00 C ATOM 334 C GLU A 285 31.842 -1.163 5.735 1.00 0.00 C ATOM 335 O GLU A 285 32.465 -0.611 4.832 1.00 0.00 O ATOM 336 CB GLU A 285 29.379 -0.770 5.540 1.00 0.00 C ATOM 337 CG GLU A 285 29.052 -0.300 6.947 1.00 0.00 C ATOM 338 CD GLU A 285 29.946 0.837 7.408 1.00 0.00 C ATOM 339 OE1 GLU A 285 31.029 1.019 6.814 1.00 0.00 O ATOM 340 OE2 GLU A 285 29.562 1.546 8.361 1.00 0.00 O ATOM 0 H GLU A 285 29.686 -2.697 7.195 1.00 0.00 H new ATOM 0 HA GLU A 285 30.499 -2.235 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 285 29.667 0.093 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 285 28.477 -1.184 5.090 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.012 0.023 6.985 1.00 0.00 H new ATOM 0 HG3 GLU A 285 29.151 -1.137 7.638 1.00 0.00 H new ATOM 347 N GLN A 286 32.293 -1.236 6.981 1.00 0.00 N ATOM 348 CA GLN A 286 33.578 -0.656 7.363 1.00 0.00 C ATOM 349 C GLN A 286 34.708 -1.634 7.057 1.00 0.00 C ATOM 350 O GLN A 286 35.859 -1.240 6.864 1.00 0.00 O ATOM 351 CB GLN A 286 33.584 -0.295 8.850 1.00 0.00 C ATOM 352 CG GLN A 286 33.414 1.191 9.115 1.00 0.00 C ATOM 353 CD GLN A 286 32.835 1.474 10.488 1.00 0.00 C ATOM 354 OE1 GLN A 286 33.559 1.821 11.420 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.521 1.326 10.617 1.00 0.00 N ATOM 0 H GLN A 286 31.791 -1.690 7.744 1.00 0.00 H new ATOM 0 HA GLN A 286 33.731 0.255 6.784 1.00 0.00 H new ATOM 0 HB2 GLN A 286 32.783 -0.839 9.351 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.522 -0.630 9.293 1.00 0.00 H new ATOM 0 HG2 GLN A 286 34.381 1.686 9.023 1.00 0.00 H new ATOM 0 HG3 GLN A 286 32.762 1.620 8.354 1.00 0.00 H new ATOM 0 HE21 GLN A 286 30.959 1.036 9.816 1.00 0.00 H new ATOM 0 HE22 GLN A 286 31.074 1.502 11.517 1.00 0.00 H new ATOM 364 N ILE A 287 34.356 -2.913 6.991 1.00 0.00 N ATOM 365 CA ILE A 287 35.311 -3.962 6.688 1.00 0.00 C ATOM 366 C ILE A 287 35.422 -4.107 5.187 1.00 0.00 C ATOM 367 O ILE A 287 36.508 -4.270 4.632 1.00 0.00 O ATOM 368 CB ILE A 287 34.877 -5.301 7.301 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.544 -5.746 6.717 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.787 -5.189 8.814 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.666 -6.450 5.382 1.00 0.00 C ATOM 0 H ILE A 287 33.405 -3.247 7.146 1.00 0.00 H new ATOM 0 HA ILE A 287 36.276 -3.690 7.116 1.00 0.00 H new ATOM 0 HB ILE A 287 35.628 -6.053 7.057 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.052 -6.413 7.425 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.900 -4.874 6.600 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.478 -6.147 9.232 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.762 -4.915 9.217 1.00 0.00 H new ATOM 0 HG23 ILE A 287 34.056 -4.425 9.079 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.675 -6.737 5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.128 -5.779 4.658 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.283 -7.342 5.496 1.00 0.00 H new ATOM 383 N ALA A 288 34.273 -4.003 4.537 1.00 0.00 N ATOM 384 CA ALA A 288 34.201 -4.073 3.097 1.00 0.00 C ATOM 385 C ALA A 288 34.886 -2.846 2.524 1.00 0.00 C ATOM 386 O ALA A 288 35.710 -2.931 1.612 1.00 0.00 O ATOM 387 CB ALA A 288 32.746 -4.148 2.656 1.00 0.00 C ATOM 0 H ALA A 288 33.372 -3.868 4.996 1.00 0.00 H new ATOM 0 HA ALA A 288 34.705 -4.968 2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.698 -4.201 1.568 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.282 -5.037 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.215 -3.260 3.000 1.00 0.00 H new ATOM 393 N TYR A 289 34.568 -1.698 3.108 1.00 0.00 N ATOM 394 CA TYR A 289 35.175 -0.448 2.692 1.00 0.00 C ATOM 395 C TYR A 289 36.683 -0.553 2.845 1.00 0.00 C ATOM 396 O TYR A 289 37.437 -0.220 1.930 1.00 0.00 O ATOM 397 CB TYR A 289 34.634 0.715 3.518 1.00 0.00 C ATOM 398 CG TYR A 289 33.234 1.132 3.129 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.433 0.300 2.356 1.00 0.00 C ATOM 400 CD2 TYR A 289 32.712 2.352 3.537 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.152 0.673 2.000 1.00 0.00 C ATOM 402 CE2 TYR A 289 31.432 2.733 3.186 1.00 0.00 C ATOM 403 CZ TYR A 289 30.655 1.890 2.418 1.00 0.00 C ATOM 404 OH TYR A 289 29.379 2.265 2.065 1.00 0.00 O ATOM 0 H TYR A 289 33.895 -1.610 3.869 1.00 0.00 H new ATOM 0 HA TYR A 289 34.928 -0.258 1.647 1.00 0.00 H new ATOM 0 HB2 TYR A 289 34.642 0.436 4.572 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.302 1.569 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 289 32.819 -0.654 2.028 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.317 3.014 4.139 1.00 0.00 H new ATOM 0 HE1 TYR A 289 30.543 0.016 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.041 3.686 3.511 1.00 0.00 H new ATOM 0 HH TYR A 289 29.182 3.149 2.440 1.00 0.00 H new ATOM 414 N ALA A 290 37.116 -1.054 4.000 1.00 0.00 N ATOM 415 CA ALA A 290 38.534 -1.240 4.254 1.00 0.00 C ATOM 416 C ALA A 290 39.122 -2.154 3.190 1.00 0.00 C ATOM 417 O ALA A 290 40.298 -2.052 2.843 1.00 0.00 O ATOM 418 CB ALA A 290 38.758 -1.818 5.643 1.00 0.00 C ATOM 0 H ALA A 290 36.506 -1.335 4.767 1.00 0.00 H new ATOM 0 HA ALA A 290 39.035 -0.273 4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 290 39.826 -1.950 5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.352 -1.136 6.391 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.256 -2.782 5.721 1.00 0.00 H new ATOM 424 N MET A 291 38.278 -3.042 2.664 1.00 0.00 N ATOM 425 CA MET A 291 38.694 -3.971 1.622 1.00 0.00 C ATOM 426 C MET A 291 39.038 -3.207 0.346 1.00 0.00 C ATOM 427 O MET A 291 39.983 -3.551 -0.365 1.00 0.00 O ATOM 428 CB MET A 291 37.588 -5.011 1.359 1.00 0.00 C ATOM 429 CG MET A 291 36.768 -4.770 0.093 1.00 0.00 C ATOM 430 SD MET A 291 35.033 -5.223 0.281 1.00 0.00 S ATOM 431 CE MET A 291 34.231 -3.721 -0.284 1.00 0.00 C ATOM 0 H MET A 291 37.302 -3.135 2.945 1.00 0.00 H new ATOM 0 HA MET A 291 39.586 -4.502 1.956 1.00 0.00 H new ATOM 0 HB2 MET A 291 38.045 -5.998 1.296 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.913 -5.026 2.215 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.835 -3.717 -0.182 1.00 0.00 H new ATOM 0 HG3 MET A 291 37.200 -5.342 -0.728 1.00 0.00 H new ATOM 0 HE1 MET A 291 33.747 -3.228 0.559 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.975 -3.052 -0.717 1.00 0.00 H new ATOM 0 HE3 MET A 291 33.483 -3.969 -1.037 1.00 0.00 H new ATOM 441 N GLN A 292 38.261 -2.163 0.068 1.00 0.00 N ATOM 442 CA GLN A 292 38.477 -1.343 -1.117 1.00 0.00 C ATOM 443 C GLN A 292 39.779 -0.560 -1.001 1.00 0.00 C ATOM 444 O GLN A 292 40.618 -0.596 -1.903 1.00 0.00 O ATOM 445 CB GLN A 292 37.304 -0.379 -1.317 1.00 0.00 C ATOM 446 CG GLN A 292 37.511 0.604 -2.459 1.00 0.00 C ATOM 447 CD GLN A 292 36.206 1.165 -2.989 1.00 0.00 C ATOM 448 OE1 GLN A 292 35.179 0.488 -2.983 1.00 0.00 O ATOM 449 NE2 GLN A 292 36.241 2.409 -3.452 1.00 0.00 N ATOM 0 H GLN A 292 37.477 -1.866 0.648 1.00 0.00 H new ATOM 0 HA GLN A 292 38.545 -2.004 -1.981 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.399 -0.956 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.141 0.178 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 292 38.143 1.424 -2.118 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.044 0.107 -3.269 1.00 0.00 H new ATOM 0 HE21 GLN A 292 37.115 2.934 -3.438 1.00 0.00 H new ATOM 0 HE22 GLN A 292 35.394 2.840 -3.822 1.00 0.00 H new ATOM 458 N MET A 293 39.945 0.142 0.114 1.00 0.00 N ATOM 459 CA MET A 293 41.149 0.928 0.348 1.00 0.00 C ATOM 460 C MET A 293 42.388 0.040 0.303 1.00 0.00 C ATOM 461 O MET A 293 43.446 0.455 -0.167 1.00 0.00 O ATOM 462 CB MET A 293 41.065 1.641 1.698 1.00 0.00 C ATOM 463 CG MET A 293 41.271 0.717 2.888 1.00 0.00 C ATOM 464 SD MET A 293 41.455 1.616 4.440 1.00 0.00 S ATOM 465 CE MET A 293 39.743 1.983 4.822 1.00 0.00 C ATOM 0 H MET A 293 39.261 0.183 0.870 1.00 0.00 H new ATOM 0 HA MET A 293 41.228 1.675 -0.442 1.00 0.00 H new ATOM 0 HB2 MET A 293 41.814 2.432 1.729 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.090 2.121 1.786 1.00 0.00 H new ATOM 0 HG2 MET A 293 40.424 0.036 2.965 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.157 0.105 2.719 1.00 0.00 H new ATOM 0 HE1 MET A 293 39.663 3.006 5.189 1.00 0.00 H new ATOM 0 HE2 MET A 293 39.138 1.872 3.922 1.00 0.00 H new ATOM 0 HE3 MET A 293 39.385 1.294 5.587 1.00 0.00 H new ATOM 475 N SER A 294 42.243 -1.186 0.794 1.00 0.00 N ATOM 476 CA SER A 294 43.345 -2.138 0.808 1.00 0.00 C ATOM 477 C SER A 294 43.692 -2.580 -0.610 1.00 0.00 C ATOM 478 O SER A 294 44.856 -2.818 -0.930 1.00 0.00 O ATOM 479 CB SER A 294 42.983 -3.357 1.659 1.00 0.00 C ATOM 480 OG SER A 294 44.140 -4.100 2.005 1.00 0.00 O ATOM 0 H SER A 294 41.372 -1.543 1.187 1.00 0.00 H new ATOM 0 HA SER A 294 44.215 -1.646 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.471 -3.033 2.565 1.00 0.00 H new ATOM 0 HB3 SER A 294 42.289 -3.994 1.111 1.00 0.00 H new ATOM 0 HG SER A 294 43.882 -4.873 2.550 1.00 0.00 H new