USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=7 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 Single : A 279 SER OG : rot 101:sc= 0.0927! USER MOD Single : A 280 SER OG : rot -29:sc= 0.207! USER MOD Single : A 281 MET CE :methyl -173:sc= -0.0276 (180deg=-0.0533) USER MOD Single : A 282 THR OG1 : rot -67:sc= 0.892 USER MOD Single : A 286 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 289 TYR OH : rot -165:sc= -9.53! USER MOD Single : A 291 MET CE :methyl -118:sc= -10.8! (180deg=-12!) USER MOD Single : A 292 GLN : amide:sc= -3.44! C(o=-3.4!,f=-4.9!) USER MOD Single : A 293 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.797 3.930 6.225 1.00 0.00 N ATOM 231 CA LEU A 278 25.224 3.302 5.042 1.00 0.00 C ATOM 232 C LEU A 278 23.794 2.844 5.307 1.00 0.00 C ATOM 233 O LEU A 278 23.018 2.627 4.375 1.00 0.00 O ATOM 234 CB LEU A 278 26.083 2.115 4.610 1.00 0.00 C ATOM 235 CG LEU A 278 27.430 2.480 3.993 1.00 0.00 C ATOM 236 CD1 LEU A 278 27.840 1.425 2.987 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.373 3.851 3.337 1.00 0.00 C ATOM 0 HA LEU A 278 25.204 4.040 4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 278 26.259 1.479 5.478 1.00 0.00 H new ATOM 0 HB3 LEU A 278 25.520 1.522 3.889 1.00 0.00 H new ATOM 0 HG LEU A 278 28.176 2.520 4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 278 28.802 1.693 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 278 27.924 0.459 3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 278 27.089 1.362 2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 278 28.345 4.088 2.905 1.00 0.00 H new ATOM 0 HD22 LEU A 278 26.618 3.847 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 278 27.115 4.602 4.084 1.00 0.00 H new ATOM 249 N SER A 279 23.467 2.693 6.586 1.00 0.00 N ATOM 250 CA SER A 279 22.137 2.251 7.014 1.00 0.00 C ATOM 251 C SER A 279 22.125 0.742 7.216 1.00 0.00 C ATOM 252 O SER A 279 21.289 0.039 6.649 1.00 0.00 O ATOM 253 CB SER A 279 21.070 2.655 5.993 1.00 0.00 C ATOM 254 OG SER A 279 21.340 3.936 5.451 1.00 0.00 O ATOM 0 H SER A 279 24.112 2.872 7.356 1.00 0.00 H new ATOM 0 HA SER A 279 21.905 2.739 7.961 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.033 1.918 5.191 1.00 0.00 H new ATOM 0 HB3 SER A 279 20.089 2.658 6.469 1.00 0.00 H new ATOM 0 HG SER A 279 21.746 3.837 4.564 1.00 0.00 H new ATOM 260 N SER A 280 23.080 0.273 8.019 1.00 0.00 N ATOM 261 CA SER A 280 23.258 -1.149 8.325 1.00 0.00 C ATOM 262 C SER A 280 24.735 -1.508 8.212 1.00 0.00 C ATOM 263 O SER A 280 25.158 -2.593 8.610 1.00 0.00 O ATOM 264 CB SER A 280 22.439 -2.040 7.387 1.00 0.00 C ATOM 265 OG SER A 280 22.733 -3.410 7.598 1.00 0.00 O ATOM 0 H SER A 280 23.761 0.876 8.481 1.00 0.00 H new ATOM 0 HA SER A 280 22.903 -1.323 9.341 1.00 0.00 H new ATOM 0 HB2 SER A 280 21.376 -1.864 7.550 1.00 0.00 H new ATOM 0 HB3 SER A 280 22.651 -1.775 6.351 1.00 0.00 H new ATOM 0 HG SER A 280 23.655 -3.501 7.917 1.00 0.00 H new ATOM 271 N MET A 281 25.505 -0.573 7.655 1.00 0.00 N ATOM 272 CA MET A 281 26.940 -0.739 7.463 1.00 0.00 C ATOM 273 C MET A 281 27.544 -1.716 8.471 1.00 0.00 C ATOM 274 O MET A 281 27.759 -2.892 8.172 1.00 0.00 O ATOM 275 CB MET A 281 27.643 0.622 7.576 1.00 0.00 C ATOM 276 CG MET A 281 26.729 1.766 8.001 1.00 0.00 C ATOM 277 SD MET A 281 25.909 1.473 9.581 1.00 0.00 S ATOM 278 CE MET A 281 27.078 2.220 10.713 1.00 0.00 C ATOM 0 H MET A 281 25.147 0.323 7.324 1.00 0.00 H new ATOM 0 HA MET A 281 27.092 -1.154 6.467 1.00 0.00 H new ATOM 0 HB2 MET A 281 28.459 0.538 8.294 1.00 0.00 H new ATOM 0 HB3 MET A 281 28.090 0.868 6.613 1.00 0.00 H new ATOM 0 HG2 MET A 281 27.313 2.684 8.067 1.00 0.00 H new ATOM 0 HG3 MET A 281 25.974 1.924 7.231 1.00 0.00 H new ATOM 0 HE1 MET A 281 26.775 2.011 11.739 1.00 0.00 H new ATOM 0 HE2 MET A 281 28.071 1.806 10.537 1.00 0.00 H new ATOM 0 HE3 MET A 281 27.101 3.298 10.553 1.00 0.00 H new ATOM 288 N THR A 282 27.833 -1.207 9.656 1.00 0.00 N ATOM 289 CA THR A 282 28.417 -2.006 10.721 1.00 0.00 C ATOM 290 C THR A 282 29.825 -2.460 10.367 1.00 0.00 C ATOM 291 O THR A 282 30.485 -1.883 9.502 1.00 0.00 O ATOM 292 CB THR A 282 27.537 -3.221 11.014 1.00 0.00 C ATOM 293 OG1 THR A 282 27.774 -4.251 10.071 1.00 0.00 O ATOM 294 CG2 THR A 282 26.057 -2.908 10.990 1.00 0.00 C ATOM 0 H THR A 282 27.670 -0.232 9.907 1.00 0.00 H new ATOM 0 HA THR A 282 28.477 -1.380 11.611 1.00 0.00 H new ATOM 0 HB THR A 282 27.808 -3.538 12.021 1.00 0.00 H new ATOM 0 HG1 THR A 282 27.464 -3.963 9.187 1.00 0.00 H new ATOM 0 HG21 THR A 282 25.490 -3.814 11.206 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.833 -2.152 11.742 1.00 0.00 H new ATOM 0 HG23 THR A 282 25.780 -2.533 10.005 1.00 0.00 H new ATOM 302 N GLU A 283 30.272 -3.498 11.054 1.00 0.00 N ATOM 303 CA GLU A 283 31.602 -4.053 10.837 1.00 0.00 C ATOM 304 C GLU A 283 31.770 -4.527 9.401 1.00 0.00 C ATOM 305 O GLU A 283 32.881 -4.557 8.879 1.00 0.00 O ATOM 306 CB GLU A 283 31.854 -5.213 11.800 1.00 0.00 C ATOM 307 CG GLU A 283 33.096 -5.032 12.657 1.00 0.00 C ATOM 308 CD GLU A 283 32.775 -4.943 14.136 1.00 0.00 C ATOM 309 OE1 GLU A 283 31.968 -5.765 14.620 1.00 0.00 O ATOM 310 OE2 GLU A 283 33.330 -4.051 14.811 1.00 0.00 O ATOM 0 H GLU A 283 29.730 -3.978 11.773 1.00 0.00 H new ATOM 0 HA GLU A 283 32.331 -3.265 11.026 1.00 0.00 H new ATOM 0 HB2 GLU A 283 30.987 -5.329 12.451 1.00 0.00 H new ATOM 0 HB3 GLU A 283 31.949 -6.136 11.228 1.00 0.00 H new ATOM 0 HG2 GLU A 283 33.776 -5.867 12.486 1.00 0.00 H new ATOM 0 HG3 GLU A 283 33.618 -4.127 12.347 1.00 0.00 H new ATOM 317 N GLU A 284 30.667 -4.902 8.767 1.00 0.00 N ATOM 318 CA GLU A 284 30.711 -5.379 7.390 1.00 0.00 C ATOM 319 C GLU A 284 30.988 -4.236 6.426 1.00 0.00 C ATOM 320 O GLU A 284 31.606 -4.437 5.383 1.00 0.00 O ATOM 321 CB GLU A 284 29.401 -6.072 7.019 1.00 0.00 C ATOM 322 CG GLU A 284 28.747 -6.786 8.186 1.00 0.00 C ATOM 323 CD GLU A 284 28.441 -8.240 7.883 1.00 0.00 C ATOM 324 OE1 GLU A 284 27.995 -8.529 6.753 1.00 0.00 O ATOM 325 OE2 GLU A 284 28.650 -9.089 8.774 1.00 0.00 O ATOM 0 H GLU A 284 29.735 -4.886 9.181 1.00 0.00 H new ATOM 0 HA GLU A 284 31.525 -6.100 7.312 1.00 0.00 H new ATOM 0 HB2 GLU A 284 28.707 -5.332 6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.592 -6.792 6.223 1.00 0.00 H new ATOM 0 HG2 GLU A 284 29.403 -6.730 9.055 1.00 0.00 H new ATOM 0 HG3 GLU A 284 27.823 -6.272 8.450 1.00 0.00 H new ATOM 332 N GLU A 285 30.542 -3.036 6.773 1.00 0.00 N ATOM 333 CA GLU A 285 30.778 -1.883 5.915 1.00 0.00 C ATOM 334 C GLU A 285 32.140 -1.269 6.201 1.00 0.00 C ATOM 335 O GLU A 285 32.723 -0.608 5.346 1.00 0.00 O ATOM 336 CB GLU A 285 29.690 -0.835 6.075 1.00 0.00 C ATOM 337 CG GLU A 285 28.735 -0.779 4.891 1.00 0.00 C ATOM 338 CD GLU A 285 29.450 -0.851 3.556 1.00 0.00 C ATOM 339 OE1 GLU A 285 30.684 -0.664 3.531 1.00 0.00 O ATOM 340 OE2 GLU A 285 28.775 -1.097 2.534 1.00 0.00 O ATOM 0 H GLU A 285 30.023 -2.837 7.628 1.00 0.00 H new ATOM 0 HA GLU A 285 30.758 -2.236 4.884 1.00 0.00 H new ATOM 0 HB2 GLU A 285 29.123 -1.045 6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 285 30.153 0.143 6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.025 -1.603 4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 285 28.157 0.144 4.939 1.00 0.00 H new ATOM 347 N GLN A 286 32.651 -1.506 7.403 1.00 0.00 N ATOM 348 CA GLN A 286 33.959 -0.993 7.786 1.00 0.00 C ATOM 349 C GLN A 286 35.037 -1.945 7.287 1.00 0.00 C ATOM 350 O GLN A 286 36.171 -1.545 7.012 1.00 0.00 O ATOM 351 CB GLN A 286 34.050 -0.837 9.305 1.00 0.00 C ATOM 352 CG GLN A 286 33.939 0.604 9.775 1.00 0.00 C ATOM 353 CD GLN A 286 32.591 0.911 10.398 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.360 0.631 11.574 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.692 1.487 9.608 1.00 0.00 N ATOM 0 H GLN A 286 32.180 -2.049 8.127 1.00 0.00 H new ATOM 0 HA GLN A 286 34.105 -0.011 7.335 1.00 0.00 H new ATOM 0 HB2 GLN A 286 33.259 -1.424 9.770 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.998 -1.251 9.648 1.00 0.00 H new ATOM 0 HG2 GLN A 286 34.726 0.807 10.502 1.00 0.00 H new ATOM 0 HG3 GLN A 286 34.105 1.272 8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 286 31.927 1.701 8.639 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.766 1.715 9.970 1.00 0.00 H new ATOM 364 N ILE A 287 34.650 -3.206 7.144 1.00 0.00 N ATOM 365 CA ILE A 287 35.541 -4.239 6.653 1.00 0.00 C ATOM 366 C ILE A 287 35.535 -4.213 5.139 1.00 0.00 C ATOM 367 O ILE A 287 36.570 -4.369 4.489 1.00 0.00 O ATOM 368 CB ILE A 287 35.105 -5.625 7.151 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.706 -5.953 6.654 1.00 0.00 C ATOM 370 CG2 ILE A 287 35.156 -5.679 8.667 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.670 -6.465 5.232 1.00 0.00 C ATOM 0 H ILE A 287 33.711 -3.537 7.366 1.00 0.00 H new ATOM 0 HA ILE A 287 36.546 -4.047 7.028 1.00 0.00 H new ATOM 0 HB ILE A 287 35.794 -6.370 6.753 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.263 -6.701 7.311 1.00 0.00 H new ATOM 0 HG13 ILE A 287 33.086 -5.059 6.725 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.845 -6.667 9.007 1.00 0.00 H new ATOM 0 HG22 ILE A 287 36.174 -5.484 9.004 1.00 0.00 H new ATOM 0 HG23 ILE A 287 34.486 -4.925 9.081 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.639 -6.677 4.948 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.083 -5.710 4.563 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.262 -7.377 5.159 1.00 0.00 H new ATOM 383 N ALA A 288 34.354 -3.967 4.590 1.00 0.00 N ATOM 384 CA ALA A 288 34.186 -3.862 3.157 1.00 0.00 C ATOM 385 C ALA A 288 34.873 -2.591 2.687 1.00 0.00 C ATOM 386 O ALA A 288 35.564 -2.569 1.667 1.00 0.00 O ATOM 387 CB ALA A 288 32.706 -3.852 2.800 1.00 0.00 C ATOM 0 H ALA A 288 33.495 -3.836 5.124 1.00 0.00 H new ATOM 0 HA ALA A 288 34.636 -4.721 2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.593 -3.773 1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.242 -4.775 3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.222 -3.001 3.279 1.00 0.00 H new ATOM 393 N TYR A 289 34.713 -1.535 3.477 1.00 0.00 N ATOM 394 CA TYR A 289 35.348 -0.265 3.176 1.00 0.00 C ATOM 395 C TYR A 289 36.852 -0.473 3.125 1.00 0.00 C ATOM 396 O TYR A 289 37.528 -0.019 2.203 1.00 0.00 O ATOM 397 CB TYR A 289 34.991 0.779 4.232 1.00 0.00 C ATOM 398 CG TYR A 289 33.624 1.402 4.048 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.813 1.055 2.973 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.143 2.340 4.954 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.568 1.625 2.808 1.00 0.00 C ATOM 402 CE2 TYR A 289 31.898 2.913 4.795 1.00 0.00 C ATOM 403 CZ TYR A 289 31.114 2.553 3.720 1.00 0.00 C ATOM 404 OH TYR A 289 29.873 3.124 3.556 1.00 0.00 O ATOM 0 H TYR A 289 34.150 -1.537 4.328 1.00 0.00 H new ATOM 0 HA TYR A 289 34.993 0.101 2.212 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.037 0.314 5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.743 1.568 4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.164 0.328 2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.755 2.625 5.797 1.00 0.00 H new ATOM 0 HE1 TYR A 289 30.951 1.345 1.967 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.540 3.640 5.509 1.00 0.00 H new ATOM 0 HH TYR A 289 29.799 3.916 4.129 1.00 0.00 H new ATOM 414 N ALA A 290 37.365 -1.200 4.115 1.00 0.00 N ATOM 415 CA ALA A 290 38.782 -1.510 4.167 1.00 0.00 C ATOM 416 C ALA A 290 39.152 -2.388 2.980 1.00 0.00 C ATOM 417 O ALA A 290 40.301 -2.413 2.538 1.00 0.00 O ATOM 418 CB ALA A 290 39.125 -2.207 5.475 1.00 0.00 C ATOM 0 H ALA A 290 36.819 -1.582 4.887 1.00 0.00 H new ATOM 0 HA ALA A 290 39.354 -0.584 4.117 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.191 -2.433 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.874 -1.555 6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.556 -3.134 5.554 1.00 0.00 H new ATOM 424 N MET A 291 38.154 -3.105 2.466 1.00 0.00 N ATOM 425 CA MET A 291 38.349 -3.988 1.322 1.00 0.00 C ATOM 426 C MET A 291 38.725 -3.182 0.079 1.00 0.00 C ATOM 427 O MET A 291 39.608 -3.575 -0.683 1.00 0.00 O ATOM 428 CB MET A 291 37.081 -4.827 1.074 1.00 0.00 C ATOM 429 CG MET A 291 36.200 -4.333 -0.071 1.00 0.00 C ATOM 430 SD MET A 291 34.450 -4.680 0.189 1.00 0.00 S ATOM 431 CE MET A 291 33.743 -3.047 -0.049 1.00 0.00 C ATOM 0 H MET A 291 37.200 -3.090 2.827 1.00 0.00 H new ATOM 0 HA MET A 291 39.172 -4.669 1.542 1.00 0.00 H new ATOM 0 HB2 MET A 291 37.377 -5.855 0.868 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.488 -4.843 1.989 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.338 -3.258 -0.191 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.524 -4.802 -1.000 1.00 0.00 H new ATOM 0 HE1 MET A 291 33.257 -2.723 0.871 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.533 -2.343 -0.309 1.00 0.00 H new ATOM 0 HE3 MET A 291 33.009 -3.082 -0.854 1.00 0.00 H new ATOM 441 N GLN A 292 38.052 -2.052 -0.120 1.00 0.00 N ATOM 442 CA GLN A 292 38.322 -1.198 -1.272 1.00 0.00 C ATOM 443 C GLN A 292 39.468 -0.239 -0.977 1.00 0.00 C ATOM 444 O GLN A 292 40.054 0.344 -1.889 1.00 0.00 O ATOM 445 CB GLN A 292 37.068 -0.416 -1.669 1.00 0.00 C ATOM 446 CG GLN A 292 36.745 0.738 -0.733 1.00 0.00 C ATOM 447 CD GLN A 292 37.669 1.923 -0.926 1.00 0.00 C ATOM 448 OE1 GLN A 292 38.399 2.312 -0.015 1.00 0.00 O ATOM 449 NE2 GLN A 292 37.643 2.504 -2.121 1.00 0.00 N ATOM 0 H GLN A 292 37.318 -1.708 0.499 1.00 0.00 H new ATOM 0 HA GLN A 292 38.612 -1.838 -2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 292 37.198 -0.027 -2.679 1.00 0.00 H new ATOM 0 HB3 GLN A 292 36.219 -1.098 -1.697 1.00 0.00 H new ATOM 0 HG2 GLN A 292 35.715 1.055 -0.896 1.00 0.00 H new ATOM 0 HG3 GLN A 292 36.813 0.394 0.299 1.00 0.00 H new ATOM 0 HE21 GLN A 292 37.022 2.148 -2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 292 38.244 3.306 -2.311 1.00 0.00 H new ATOM 458 N MET A 293 39.789 -0.085 0.303 1.00 0.00 N ATOM 459 CA MET A 293 40.872 0.797 0.717 1.00 0.00 C ATOM 460 C MET A 293 42.222 0.119 0.501 1.00 0.00 C ATOM 461 O MET A 293 43.216 0.776 0.187 1.00 0.00 O ATOM 462 CB MET A 293 40.697 1.193 2.190 1.00 0.00 C ATOM 463 CG MET A 293 42.007 1.399 2.938 1.00 0.00 C ATOM 464 SD MET A 293 41.825 2.467 4.378 1.00 0.00 S ATOM 465 CE MET A 293 42.749 1.545 5.603 1.00 0.00 C ATOM 0 H MET A 293 39.314 -0.560 1.071 1.00 0.00 H new ATOM 0 HA MET A 293 40.841 1.700 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 293 40.113 2.112 2.241 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.119 0.420 2.697 1.00 0.00 H new ATOM 0 HG2 MET A 293 42.396 0.431 3.255 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.743 1.832 2.261 1.00 0.00 H new ATOM 0 HE1 MET A 293 42.729 2.080 6.553 1.00 0.00 H new ATOM 0 HE2 MET A 293 42.300 0.560 5.732 1.00 0.00 H new ATOM 0 HE3 MET A 293 43.781 1.433 5.272 1.00 0.00 H new ATOM 475 N SER A 294 42.250 -1.198 0.673 1.00 0.00 N ATOM 476 CA SER A 294 43.476 -1.966 0.498 1.00 0.00 C ATOM 477 C SER A 294 43.571 -2.523 -0.918 1.00 0.00 C ATOM 478 O SER A 294 44.665 -2.723 -1.445 1.00 0.00 O ATOM 479 CB SER A 294 43.536 -3.108 1.514 1.00 0.00 C ATOM 480 OG SER A 294 44.512 -2.855 2.510 1.00 0.00 O ATOM 0 H SER A 294 41.437 -1.756 0.934 1.00 0.00 H new ATOM 0 HA SER A 294 44.321 -1.298 0.663 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.559 -3.235 1.981 1.00 0.00 H new ATOM 0 HB3 SER A 294 43.768 -4.042 1.002 1.00 0.00 H new ATOM 0 HG SER A 294 44.529 -3.599 3.148 1.00 0.00 H new