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 Single : A 279 SER OG : rot 180:sc= 0 USER MOD Single : A 280 SER OG : rot 180:sc= 0 USER MOD Single : A 281 MET CE :methyl 173:sc= -6.3! (180deg=-6.47!) USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.885! USER MOD Single : A 286 GLN : amide:sc= -2.89! K(o=-2.9!,f=-1.5) USER MOD Single : A 289 TYR OH : rot 180:sc= 0 USER MOD Single : A 291 MET CE :methyl -144:sc= -10.5! (180deg=-14!) USER MOD Single : A 292 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 293 MET CE :methyl -174:sc= -0.0055 (180deg=-0.0952) USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.411 2.031 4.784 1.00 0.00 N ATOM 231 CA LEU A 278 26.051 1.956 6.093 1.00 0.00 C ATOM 232 C LEU A 278 25.024 1.972 7.226 1.00 0.00 C ATOM 233 O LEU A 278 25.282 1.464 8.317 1.00 0.00 O ATOM 234 CB LEU A 278 27.030 3.113 6.264 1.00 0.00 C ATOM 235 CG LEU A 278 28.423 2.710 6.734 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.444 3.731 6.271 1.00 0.00 C ATOM 237 CD2 LEU A 278 28.452 2.562 8.246 1.00 0.00 C ATOM 0 HA LEU A 278 26.591 1.010 6.144 1.00 0.00 H new ATOM 0 HB2 LEU A 278 27.121 3.637 5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 278 26.612 3.821 6.979 1.00 0.00 H new ATOM 0 HG LEU A 278 28.677 1.745 6.296 1.00 0.00 H new ATOM 0 HD11 LEU A 278 30.436 3.434 6.612 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.436 3.786 5.182 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.195 4.708 6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 278 29.454 2.274 8.564 1.00 0.00 H new ATOM 0 HD22 LEU A 278 28.183 3.511 8.710 1.00 0.00 H new ATOM 0 HD23 LEU A 278 27.740 1.795 8.550 1.00 0.00 H new ATOM 249 N SER A 279 23.864 2.564 6.964 1.00 0.00 N ATOM 250 CA SER A 279 22.803 2.652 7.961 1.00 0.00 C ATOM 251 C SER A 279 22.553 1.304 8.634 1.00 0.00 C ATOM 252 O SER A 279 22.009 1.248 9.737 1.00 0.00 O ATOM 253 CB SER A 279 21.512 3.153 7.312 1.00 0.00 C ATOM 254 OG SER A 279 21.222 2.431 6.128 1.00 0.00 O ATOM 0 H SER A 279 23.634 2.991 6.067 1.00 0.00 H new ATOM 0 HA SER A 279 23.125 3.358 8.727 1.00 0.00 H new ATOM 0 HB2 SER A 279 20.685 3.052 8.015 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.606 4.214 7.081 1.00 0.00 H new ATOM 0 HG SER A 279 20.391 2.770 5.734 1.00 0.00 H new ATOM 260 N SER A 280 22.942 0.221 7.968 1.00 0.00 N ATOM 261 CA SER A 280 22.742 -1.117 8.516 1.00 0.00 C ATOM 262 C SER A 280 23.848 -2.079 8.085 1.00 0.00 C ATOM 263 O SER A 280 23.642 -3.293 8.048 1.00 0.00 O ATOM 264 CB SER A 280 21.380 -1.665 8.084 1.00 0.00 C ATOM 265 OG SER A 280 20.609 -2.059 9.206 1.00 0.00 O ATOM 0 H SER A 280 23.395 0.242 7.054 1.00 0.00 H new ATOM 0 HA SER A 280 22.776 -1.035 9.602 1.00 0.00 H new ATOM 0 HB2 SER A 280 20.842 -0.905 7.518 1.00 0.00 H new ATOM 0 HB3 SER A 280 21.522 -2.517 7.419 1.00 0.00 H new ATOM 0 HG SER A 280 19.743 -2.404 8.903 1.00 0.00 H new ATOM 271 N MET A 281 25.020 -1.540 7.770 1.00 0.00 N ATOM 272 CA MET A 281 26.152 -2.364 7.357 1.00 0.00 C ATOM 273 C MET A 281 27.296 -2.236 8.357 1.00 0.00 C ATOM 274 O MET A 281 28.074 -3.168 8.548 1.00 0.00 O ATOM 275 CB MET A 281 26.631 -1.960 5.963 1.00 0.00 C ATOM 276 CG MET A 281 25.914 -2.688 4.840 1.00 0.00 C ATOM 277 SD MET A 281 24.883 -1.593 3.848 1.00 0.00 S ATOM 278 CE MET A 281 23.917 -0.794 5.127 1.00 0.00 C ATOM 0 H MET A 281 25.212 -0.538 7.792 1.00 0.00 H new ATOM 0 HA MET A 281 25.824 -3.403 7.327 1.00 0.00 H new ATOM 0 HB2 MET A 281 26.491 -0.886 5.837 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.701 -2.153 5.885 1.00 0.00 H new ATOM 0 HG2 MET A 281 26.650 -3.169 4.196 1.00 0.00 H new ATOM 0 HG3 MET A 281 25.295 -3.479 5.263 1.00 0.00 H new ATOM 0 HE1 MET A 281 23.318 0.003 4.686 1.00 0.00 H new ATOM 0 HE2 MET A 281 23.259 -1.525 5.597 1.00 0.00 H new ATOM 0 HE3 MET A 281 24.585 -0.372 5.878 1.00 0.00 H new ATOM 288 N THR A 282 27.370 -1.070 8.990 1.00 0.00 N ATOM 289 CA THR A 282 28.397 -0.773 9.991 1.00 0.00 C ATOM 290 C THR A 282 29.635 -1.654 9.837 1.00 0.00 C ATOM 291 O THR A 282 30.558 -1.314 9.107 1.00 0.00 O ATOM 292 CB THR A 282 27.819 -0.933 11.398 1.00 0.00 C ATOM 293 OG1 THR A 282 28.837 -1.270 12.323 1.00 0.00 O ATOM 294 CG2 THR A 282 26.746 -1.995 11.488 1.00 0.00 C ATOM 0 H THR A 282 26.720 -0.301 8.826 1.00 0.00 H new ATOM 0 HA THR A 282 28.710 0.259 9.833 1.00 0.00 H new ATOM 0 HB THR A 282 27.372 0.032 11.637 1.00 0.00 H new ATOM 0 HG1 THR A 282 28.448 -1.366 13.217 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.380 -2.056 12.513 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.922 -1.737 10.823 1.00 0.00 H new ATOM 0 HG23 THR A 282 27.162 -2.958 11.193 1.00 0.00 H new ATOM 302 N GLU A 283 29.652 -2.778 10.546 1.00 0.00 N ATOM 303 CA GLU A 283 30.781 -3.702 10.511 1.00 0.00 C ATOM 304 C GLU A 283 31.171 -4.077 9.087 1.00 0.00 C ATOM 305 O GLU A 283 32.310 -3.874 8.678 1.00 0.00 O ATOM 306 CB GLU A 283 30.449 -4.967 11.305 1.00 0.00 C ATOM 307 CG GLU A 283 29.639 -4.701 12.564 1.00 0.00 C ATOM 308 CD GLU A 283 30.241 -5.354 13.793 1.00 0.00 C ATOM 309 OE1 GLU A 283 30.840 -6.442 13.655 1.00 0.00 O ATOM 310 OE2 GLU A 283 30.115 -4.776 14.894 1.00 0.00 O ATOM 0 H GLU A 283 28.890 -3.073 11.157 1.00 0.00 H new ATOM 0 HA GLU A 283 31.631 -3.193 10.965 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.894 -5.653 10.664 1.00 0.00 H new ATOM 0 HB3 GLU A 283 31.377 -5.468 11.579 1.00 0.00 H new ATOM 0 HG2 GLU A 283 29.569 -3.625 12.726 1.00 0.00 H new ATOM 0 HG3 GLU A 283 28.623 -5.069 12.422 1.00 0.00 H new ATOM 317 N GLU A 284 30.230 -4.647 8.345 1.00 0.00 N ATOM 318 CA GLU A 284 30.490 -5.072 6.972 1.00 0.00 C ATOM 319 C GLU A 284 30.843 -3.896 6.061 1.00 0.00 C ATOM 320 O GLU A 284 31.549 -4.065 5.068 1.00 0.00 O ATOM 321 CB GLU A 284 29.276 -5.814 6.410 1.00 0.00 C ATOM 322 CG GLU A 284 28.120 -4.899 6.043 1.00 0.00 C ATOM 323 CD GLU A 284 27.191 -5.515 5.016 1.00 0.00 C ATOM 324 OE1 GLU A 284 27.626 -5.704 3.860 1.00 0.00 O ATOM 325 OE2 GLU A 284 26.029 -5.809 5.367 1.00 0.00 O ATOM 0 H GLU A 284 29.280 -4.826 8.669 1.00 0.00 H new ATOM 0 HA GLU A 284 31.351 -5.740 6.999 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.580 -6.374 5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 284 28.933 -6.542 7.145 1.00 0.00 H new ATOM 0 HG2 GLU A 284 27.553 -4.658 6.942 1.00 0.00 H new ATOM 0 HG3 GLU A 284 28.514 -3.960 5.654 1.00 0.00 H new ATOM 332 N GLU A 285 30.339 -2.711 6.390 1.00 0.00 N ATOM 333 CA GLU A 285 30.597 -1.522 5.581 1.00 0.00 C ATOM 334 C GLU A 285 31.997 -0.962 5.818 1.00 0.00 C ATOM 335 O GLU A 285 32.589 -0.371 4.921 1.00 0.00 O ATOM 336 CB GLU A 285 29.555 -0.439 5.873 1.00 0.00 C ATOM 337 CG GLU A 285 28.879 0.111 4.625 1.00 0.00 C ATOM 338 CD GLU A 285 28.568 -0.961 3.598 1.00 0.00 C ATOM 339 OE1 GLU A 285 28.528 -2.151 3.973 1.00 0.00 O ATOM 340 OE2 GLU A 285 28.367 -0.610 2.416 1.00 0.00 O ATOM 0 H GLU A 285 29.752 -2.547 7.208 1.00 0.00 H new ATOM 0 HA GLU A 285 30.527 -1.825 4.536 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.794 -0.849 6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 285 30.036 0.381 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 285 27.954 0.612 4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 285 29.523 0.865 4.172 1.00 0.00 H new ATOM 347 N GLN A 286 32.523 -1.142 7.023 1.00 0.00 N ATOM 348 CA GLN A 286 33.854 -0.640 7.355 1.00 0.00 C ATOM 349 C GLN A 286 34.907 -1.698 7.061 1.00 0.00 C ATOM 350 O GLN A 286 36.072 -1.385 6.810 1.00 0.00 O ATOM 351 CB GLN A 286 33.914 -0.218 8.825 1.00 0.00 C ATOM 352 CG GLN A 286 32.574 0.247 9.374 1.00 0.00 C ATOM 353 CD GLN A 286 32.616 1.661 9.917 1.00 0.00 C ATOM 354 OE1 GLN A 286 33.657 2.137 10.366 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.473 2.336 9.876 1.00 0.00 N ATOM 0 H GLN A 286 32.052 -1.630 7.785 1.00 0.00 H new ATOM 0 HA GLN A 286 34.060 0.234 6.737 1.00 0.00 H new ATOM 0 HB2 GLN A 286 34.272 -1.057 9.422 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.642 0.585 8.935 1.00 0.00 H new ATOM 0 HG2 GLN A 286 31.824 0.189 8.585 1.00 0.00 H new ATOM 0 HG3 GLN A 286 32.257 -0.431 10.166 1.00 0.00 H new ATOM 0 HE21 GLN A 286 30.635 1.897 9.494 1.00 0.00 H new ATOM 0 HE22 GLN A 286 31.433 3.293 10.227 1.00 0.00 H new ATOM 364 N ILE A 287 34.476 -2.952 7.051 1.00 0.00 N ATOM 365 CA ILE A 287 35.362 -4.059 6.748 1.00 0.00 C ATOM 366 C ILE A 287 35.494 -4.156 5.249 1.00 0.00 C ATOM 367 O ILE A 287 36.562 -4.440 4.707 1.00 0.00 O ATOM 368 CB ILE A 287 34.821 -5.384 7.301 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.534 -5.770 6.589 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.600 -5.283 8.799 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.749 -6.358 5.211 1.00 0.00 C ATOM 0 H ILE A 287 33.514 -3.225 7.251 1.00 0.00 H new ATOM 0 HA ILE A 287 36.329 -3.878 7.217 1.00 0.00 H new ATOM 0 HB ILE A 287 35.559 -6.165 7.118 1.00 0.00 H new ATOM 0 HG12 ILE A 287 32.994 -6.492 7.201 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.900 -4.888 6.502 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.216 -6.231 9.175 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.545 -5.053 9.291 1.00 0.00 H new ATOM 0 HG23 ILE A 287 33.880 -4.492 9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.785 -6.608 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.261 -5.631 4.581 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.356 -7.260 5.291 1.00 0.00 H new ATOM 383 N ALA A 288 34.386 -3.857 4.591 1.00 0.00 N ATOM 384 CA ALA A 288 34.330 -3.839 3.154 1.00 0.00 C ATOM 385 C ALA A 288 35.096 -2.622 2.679 1.00 0.00 C ATOM 386 O ALA A 288 35.992 -2.705 1.846 1.00 0.00 O ATOM 387 CB ALA A 288 32.882 -3.793 2.686 1.00 0.00 C ATOM 0 H ALA A 288 33.504 -3.621 5.046 1.00 0.00 H new ATOM 0 HA ALA A 288 34.777 -4.742 2.738 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.852 -3.780 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.353 -4.673 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.403 -2.894 3.073 1.00 0.00 H new ATOM 393 N TYR A 289 34.776 -1.484 3.265 1.00 0.00 N ATOM 394 CA TYR A 289 35.480 -0.267 2.921 1.00 0.00 C ATOM 395 C TYR A 289 36.968 -0.489 3.130 1.00 0.00 C ATOM 396 O TYR A 289 37.803 0.070 2.421 1.00 0.00 O ATOM 397 CB TYR A 289 34.992 0.897 3.770 1.00 0.00 C ATOM 398 CG TYR A 289 33.610 1.382 3.400 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.878 0.753 2.401 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.035 2.463 4.056 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.610 1.189 2.067 1.00 0.00 C ATOM 402 CE2 TYR A 289 31.769 2.904 3.726 1.00 0.00 C ATOM 403 CZ TYR A 289 31.060 2.264 2.731 1.00 0.00 C ATOM 404 OH TYR A 289 29.798 2.701 2.402 1.00 0.00 O ATOM 0 H TYR A 289 34.046 -1.378 3.969 1.00 0.00 H new ATOM 0 HA TYR A 289 35.287 -0.019 1.877 1.00 0.00 H new ATOM 0 HB2 TYR A 289 34.993 0.596 4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.695 1.724 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.306 -0.089 1.878 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.587 2.966 4.836 1.00 0.00 H new ATOM 0 HE1 TYR A 289 31.052 0.689 1.289 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.336 3.746 4.245 1.00 0.00 H new ATOM 0 HH TYR A 289 29.560 3.467 2.965 1.00 0.00 H new ATOM 414 N ALA A 290 37.286 -1.338 4.107 1.00 0.00 N ATOM 415 CA ALA A 290 38.666 -1.670 4.412 1.00 0.00 C ATOM 416 C ALA A 290 39.309 -2.400 3.239 1.00 0.00 C ATOM 417 O ALA A 290 40.417 -2.065 2.822 1.00 0.00 O ATOM 418 CB ALA A 290 38.741 -2.518 5.674 1.00 0.00 C ATOM 0 H ALA A 290 36.600 -1.806 4.699 1.00 0.00 H new ATOM 0 HA ALA A 290 39.215 -0.745 4.585 1.00 0.00 H new ATOM 0 HB1 ALA A 290 39.782 -2.759 5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.316 -1.963 6.511 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.178 -3.440 5.527 1.00 0.00 H new ATOM 424 N MET A 291 38.603 -3.398 2.701 1.00 0.00 N ATOM 425 CA MET A 291 39.124 -4.156 1.564 1.00 0.00 C ATOM 426 C MET A 291 39.135 -3.296 0.305 1.00 0.00 C ATOM 427 O MET A 291 39.837 -3.596 -0.661 1.00 0.00 O ATOM 428 CB MET A 291 38.309 -5.436 1.323 1.00 0.00 C ATOM 429 CG MET A 291 36.817 -5.210 1.122 1.00 0.00 C ATOM 430 SD MET A 291 36.433 -4.300 -0.394 1.00 0.00 S ATOM 431 CE MET A 291 34.778 -3.696 -0.048 1.00 0.00 C ATOM 0 H MET A 291 37.684 -3.695 3.029 1.00 0.00 H new ATOM 0 HA MET A 291 40.147 -4.446 1.803 1.00 0.00 H new ATOM 0 HB2 MET A 291 38.707 -5.945 0.445 1.00 0.00 H new ATOM 0 HB3 MET A 291 38.450 -6.106 2.171 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.310 -6.175 1.098 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.420 -4.663 1.977 1.00 0.00 H new ATOM 0 HE1 MET A 291 34.188 -3.706 -0.964 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.305 -4.337 0.696 1.00 0.00 H new ATOM 0 HE3 MET A 291 34.835 -2.677 0.335 1.00 0.00 H new ATOM 441 N GLN A 292 38.354 -2.221 0.328 1.00 0.00 N ATOM 442 CA GLN A 292 38.270 -1.307 -0.805 1.00 0.00 C ATOM 443 C GLN A 292 39.559 -0.506 -0.945 1.00 0.00 C ATOM 444 O GLN A 292 40.190 -0.504 -2.002 1.00 0.00 O ATOM 445 CB GLN A 292 37.082 -0.360 -0.635 1.00 0.00 C ATOM 446 CG GLN A 292 37.070 0.787 -1.631 1.00 0.00 C ATOM 447 CD GLN A 292 36.420 0.409 -2.948 1.00 0.00 C ATOM 448 OE1 GLN A 292 35.196 0.353 -3.056 1.00 0.00 O ATOM 449 NE2 GLN A 292 37.241 0.146 -3.958 1.00 0.00 N ATOM 0 H GLN A 292 37.768 -1.961 1.122 1.00 0.00 H new ATOM 0 HA GLN A 292 38.126 -1.896 -1.711 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.158 -0.928 -0.737 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.095 0.048 0.376 1.00 0.00 H new ATOM 0 HG2 GLN A 292 36.538 1.634 -1.198 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.093 1.114 -1.816 1.00 0.00 H new ATOM 0 HE21 GLN A 292 38.250 0.205 -3.823 1.00 0.00 H new ATOM 0 HE22 GLN A 292 36.862 -0.115 -4.868 1.00 0.00 H new ATOM 458 N MET A 293 39.946 0.170 0.131 1.00 0.00 N ATOM 459 CA MET A 293 41.163 0.972 0.132 1.00 0.00 C ATOM 460 C MET A 293 42.393 0.078 0.030 1.00 0.00 C ATOM 461 O MET A 293 43.411 0.468 -0.542 1.00 0.00 O ATOM 462 CB MET A 293 41.237 1.820 1.401 1.00 0.00 C ATOM 463 CG MET A 293 41.584 1.020 2.647 1.00 0.00 C ATOM 464 SD MET A 293 42.001 2.070 4.053 1.00 0.00 S ATOM 465 CE MET A 293 40.760 1.557 5.238 1.00 0.00 C ATOM 0 H MET A 293 39.434 0.178 1.013 1.00 0.00 H new ATOM 0 HA MET A 293 41.140 1.633 -0.734 1.00 0.00 H new ATOM 0 HB2 MET A 293 41.983 2.603 1.262 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.279 2.316 1.553 1.00 0.00 H new ATOM 0 HG2 MET A 293 40.740 0.383 2.912 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.424 0.361 2.429 1.00 0.00 H new ATOM 0 HE1 MET A 293 40.818 2.191 6.123 1.00 0.00 H new ATOM 0 HE2 MET A 293 39.770 1.648 4.791 1.00 0.00 H new ATOM 0 HE3 MET A 293 40.935 0.520 5.523 1.00 0.00 H new ATOM 475 N SER A 294 42.290 -1.125 0.586 1.00 0.00 N ATOM 476 CA SER A 294 43.391 -2.078 0.556 1.00 0.00 C ATOM 477 C SER A 294 43.621 -2.592 -0.861 1.00 0.00 C ATOM 478 O SER A 294 44.753 -2.869 -1.256 1.00 0.00 O ATOM 479 CB SER A 294 43.105 -3.250 1.496 1.00 0.00 C ATOM 480 OG SER A 294 44.160 -4.195 1.473 1.00 0.00 O ATOM 0 H SER A 294 41.454 -1.462 1.063 1.00 0.00 H new ATOM 0 HA SER A 294 44.293 -1.566 0.891 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.967 -2.880 2.512 1.00 0.00 H new ATOM 0 HB3 SER A 294 42.173 -3.734 1.204 1.00 0.00 H new ATOM 0 HG SER A 294 43.952 -4.933 2.084 1.00 0.00 H new