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 Set 1.1: A 282 THR OG1 : rot 180:sc= -0.525 USER MOD Set 1.2: A 286 GLN : amide:sc= -3.37! C(o=-3.9!,f=-4.1!) USER MOD Set 2.1: A 280 SER OG : rot 180:sc= -0.171 USER MOD Set 2.2: A 281 MET CE :methyl 153:sc= -9.04! (180deg=-9.62!) USER MOD Single : A 279 SER OG : rot 180:sc= 0.0492 USER MOD Single : A 289 TYR OH : rot 50:sc= 1.3 USER MOD Single : A 291 MET CE :methyl 169:sc= -10.6! (180deg=-11.3!) USER MOD Single : A 292 GLN : amide:sc= -0.274 K(o=-0.27,f=-3.6!) USER MOD Single : A 293 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 294 SER OG : rot 85:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.380 2.331 4.797 1.00 0.00 N ATOM 231 CA LEU A 278 26.345 1.891 5.797 1.00 0.00 C ATOM 232 C LEU A 278 25.754 1.979 7.200 1.00 0.00 C ATOM 233 O LEU A 278 26.335 1.478 8.161 1.00 0.00 O ATOM 234 CB LEU A 278 27.618 2.735 5.712 1.00 0.00 C ATOM 235 CG LEU A 278 28.416 2.838 7.013 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.849 3.257 6.725 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.754 3.820 7.967 1.00 0.00 C ATOM 0 HA LEU A 278 26.593 0.849 5.593 1.00 0.00 H new ATOM 0 HB2 LEU A 278 28.263 2.315 4.940 1.00 0.00 H new ATOM 0 HB3 LEU A 278 27.348 3.740 5.389 1.00 0.00 H new ATOM 0 HG LEU A 278 28.433 1.857 7.487 1.00 0.00 H new ATOM 0 HD11 LEU A 278 30.403 3.326 7.661 1.00 0.00 H new ATOM 0 HD12 LEU A 278 30.321 2.518 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.852 4.228 6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 278 28.335 3.881 8.887 1.00 0.00 H new ATOM 0 HD22 LEU A 278 27.707 4.804 7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 278 26.744 3.479 8.197 1.00 0.00 H new ATOM 249 N SER A 279 24.595 2.617 7.313 1.00 0.00 N ATOM 250 CA SER A 279 23.929 2.760 8.600 1.00 0.00 C ATOM 251 C SER A 279 23.393 1.414 9.082 1.00 0.00 C ATOM 252 O SER A 279 22.887 1.302 10.199 1.00 0.00 O ATOM 253 CB SER A 279 22.787 3.773 8.499 1.00 0.00 C ATOM 254 OG SER A 279 22.992 4.668 7.419 1.00 0.00 O ATOM 0 H SER A 279 24.099 3.042 6.530 1.00 0.00 H new ATOM 0 HA SER A 279 24.659 3.122 9.324 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.841 3.247 8.365 1.00 0.00 H new ATOM 0 HB3 SER A 279 22.711 4.334 9.431 1.00 0.00 H new ATOM 0 HG SER A 279 22.248 5.304 7.375 1.00 0.00 H new ATOM 260 N SER A 280 23.508 0.393 8.233 1.00 0.00 N ATOM 261 CA SER A 280 23.035 -0.943 8.576 1.00 0.00 C ATOM 262 C SER A 280 24.140 -1.982 8.394 1.00 0.00 C ATOM 263 O SER A 280 24.221 -2.949 9.151 1.00 0.00 O ATOM 264 CB SER A 280 21.821 -1.313 7.721 1.00 0.00 C ATOM 265 OG SER A 280 21.664 -0.411 6.640 1.00 0.00 O ATOM 0 H SER A 280 23.924 0.468 7.305 1.00 0.00 H new ATOM 0 HA SER A 280 22.742 -0.936 9.626 1.00 0.00 H new ATOM 0 HB2 SER A 280 21.937 -2.327 7.338 1.00 0.00 H new ATOM 0 HB3 SER A 280 20.922 -1.306 8.338 1.00 0.00 H new ATOM 0 HG SER A 280 20.883 -0.670 6.108 1.00 0.00 H new ATOM 271 N MET A 281 24.995 -1.777 7.392 1.00 0.00 N ATOM 272 CA MET A 281 26.096 -2.703 7.131 1.00 0.00 C ATOM 273 C MET A 281 27.234 -2.454 8.108 1.00 0.00 C ATOM 274 O MET A 281 27.993 -3.357 8.451 1.00 0.00 O ATOM 275 CB MET A 281 26.600 -2.544 5.702 1.00 0.00 C ATOM 276 CG MET A 281 25.933 -3.482 4.717 1.00 0.00 C ATOM 277 SD MET A 281 24.151 -3.592 4.959 1.00 0.00 S ATOM 278 CE MET A 281 23.712 -1.857 4.994 1.00 0.00 C ATOM 0 H MET A 281 24.947 -0.984 6.752 1.00 0.00 H new ATOM 0 HA MET A 281 25.728 -3.720 7.263 1.00 0.00 H new ATOM 0 HB2 MET A 281 26.436 -1.516 5.380 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.676 -2.716 5.684 1.00 0.00 H new ATOM 0 HG2 MET A 281 26.137 -3.142 3.702 1.00 0.00 H new ATOM 0 HG3 MET A 281 26.371 -4.475 4.814 1.00 0.00 H new ATOM 0 HE1 MET A 281 22.681 -1.736 4.661 1.00 0.00 H new ATOM 0 HE2 MET A 281 23.812 -1.477 6.011 1.00 0.00 H new ATOM 0 HE3 MET A 281 24.375 -1.300 4.332 1.00 0.00 H new ATOM 288 N THR A 282 27.322 -1.211 8.548 1.00 0.00 N ATOM 289 CA THR A 282 28.339 -0.773 9.505 1.00 0.00 C ATOM 290 C THR A 282 29.587 -1.653 9.482 1.00 0.00 C ATOM 291 O THR A 282 30.575 -1.326 8.830 1.00 0.00 O ATOM 292 CB THR A 282 27.750 -0.762 10.914 1.00 0.00 C ATOM 293 OG1 THR A 282 28.766 -0.940 11.885 1.00 0.00 O ATOM 294 CG2 THR A 282 26.709 -1.838 11.135 1.00 0.00 C ATOM 0 H THR A 282 26.689 -0.468 8.253 1.00 0.00 H new ATOM 0 HA THR A 282 28.644 0.232 9.212 1.00 0.00 H new ATOM 0 HB THR A 282 27.271 0.212 11.019 1.00 0.00 H new ATOM 0 HG1 THR A 282 28.368 -0.928 12.781 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.331 -1.775 12.155 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.886 -1.698 10.434 1.00 0.00 H new ATOM 0 HG23 THR A 282 27.159 -2.818 10.975 1.00 0.00 H new ATOM 302 N GLU A 283 29.537 -2.755 10.225 1.00 0.00 N ATOM 303 CA GLU A 283 30.663 -3.678 10.323 1.00 0.00 C ATOM 304 C GLU A 283 31.081 -4.207 8.956 1.00 0.00 C ATOM 305 O GLU A 283 32.224 -4.034 8.542 1.00 0.00 O ATOM 306 CB GLU A 283 30.307 -4.846 11.244 1.00 0.00 C ATOM 307 CG GLU A 283 28.842 -5.244 11.181 1.00 0.00 C ATOM 308 CD GLU A 283 28.649 -6.745 11.087 1.00 0.00 C ATOM 309 OE1 GLU A 283 29.588 -7.438 10.642 1.00 0.00 O ATOM 310 OE2 GLU A 283 27.559 -7.228 11.458 1.00 0.00 O ATOM 0 H GLU A 283 28.722 -3.032 10.772 1.00 0.00 H new ATOM 0 HA GLU A 283 31.505 -3.126 10.740 1.00 0.00 H new ATOM 0 HB2 GLU A 283 30.921 -5.707 10.979 1.00 0.00 H new ATOM 0 HB3 GLU A 283 30.559 -4.579 12.270 1.00 0.00 H new ATOM 0 HG2 GLU A 283 28.329 -4.870 12.067 1.00 0.00 H new ATOM 0 HG3 GLU A 283 28.376 -4.767 10.319 1.00 0.00 H new ATOM 317 N GLU A 284 30.155 -4.864 8.268 1.00 0.00 N ATOM 318 CA GLU A 284 30.442 -5.429 6.952 1.00 0.00 C ATOM 319 C GLU A 284 30.733 -4.334 5.929 1.00 0.00 C ATOM 320 O GLU A 284 31.394 -4.576 4.919 1.00 0.00 O ATOM 321 CB GLU A 284 29.273 -6.292 6.475 1.00 0.00 C ATOM 322 CG GLU A 284 28.030 -5.493 6.124 1.00 0.00 C ATOM 323 CD GLU A 284 26.814 -5.930 6.917 1.00 0.00 C ATOM 324 OE1 GLU A 284 26.637 -5.438 8.051 1.00 0.00 O ATOM 325 OE2 GLU A 284 26.039 -6.764 6.404 1.00 0.00 O ATOM 0 H GLU A 284 29.202 -5.019 8.597 1.00 0.00 H new ATOM 0 HA GLU A 284 31.331 -6.052 7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.587 -6.863 5.601 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.023 -7.013 7.253 1.00 0.00 H new ATOM 0 HG2 GLU A 284 28.218 -4.435 6.308 1.00 0.00 H new ATOM 0 HG3 GLU A 284 27.823 -5.599 5.059 1.00 0.00 H new ATOM 332 N GLU A 285 30.240 -3.129 6.194 1.00 0.00 N ATOM 333 CA GLU A 285 30.458 -2.001 5.291 1.00 0.00 C ATOM 334 C GLU A 285 31.809 -1.349 5.564 1.00 0.00 C ATOM 335 O GLU A 285 32.376 -0.684 4.697 1.00 0.00 O ATOM 336 CB GLU A 285 29.340 -0.967 5.443 1.00 0.00 C ATOM 337 CG GLU A 285 28.541 -0.724 4.169 1.00 0.00 C ATOM 338 CD GLU A 285 28.387 -1.969 3.311 1.00 0.00 C ATOM 339 OE1 GLU A 285 28.543 -3.086 3.846 1.00 0.00 O ATOM 340 OE2 GLU A 285 28.111 -1.823 2.102 1.00 0.00 O ATOM 0 H GLU A 285 29.689 -2.907 7.023 1.00 0.00 H new ATOM 0 HA GLU A 285 30.451 -2.379 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.660 -1.296 6.229 1.00 0.00 H new ATOM 0 HB3 GLU A 285 29.775 -0.023 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 285 27.552 -0.349 4.434 1.00 0.00 H new ATOM 0 HG3 GLU A 285 29.031 0.054 3.584 1.00 0.00 H new ATOM 347 N GLN A 286 32.326 -1.557 6.769 1.00 0.00 N ATOM 348 CA GLN A 286 33.617 -1.003 7.155 1.00 0.00 C ATOM 349 C GLN A 286 34.717 -2.011 6.863 1.00 0.00 C ATOM 350 O GLN A 286 35.878 -1.651 6.680 1.00 0.00 O ATOM 351 CB GLN A 286 33.620 -0.634 8.640 1.00 0.00 C ATOM 352 CG GLN A 286 32.706 0.532 8.979 1.00 0.00 C ATOM 353 CD GLN A 286 31.953 0.322 10.279 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.383 -0.444 11.141 1.00 0.00 O ATOM 355 NE2 GLN A 286 30.822 1.002 10.424 1.00 0.00 N ATOM 0 H GLN A 286 31.869 -2.107 7.497 1.00 0.00 H new ATOM 0 HA GLN A 286 33.798 -0.098 6.576 1.00 0.00 H new ATOM 0 HB2 GLN A 286 33.317 -1.504 9.223 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.638 -0.387 8.942 1.00 0.00 H new ATOM 0 HG2 GLN A 286 33.298 1.445 9.049 1.00 0.00 H new ATOM 0 HG3 GLN A 286 31.992 0.677 8.169 1.00 0.00 H new ATOM 0 HE21 GLN A 286 30.504 1.626 9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.271 0.900 11.277 1.00 0.00 H new ATOM 364 N ILE A 287 34.324 -3.276 6.797 1.00 0.00 N ATOM 365 CA ILE A 287 35.241 -4.360 6.503 1.00 0.00 C ATOM 366 C ILE A 287 35.331 -4.534 5.000 1.00 0.00 C ATOM 367 O ILE A 287 36.387 -4.836 4.443 1.00 0.00 O ATOM 368 CB ILE A 287 34.755 -5.672 7.136 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.521 -6.188 6.404 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.458 -5.473 8.614 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.839 -6.913 5.114 1.00 0.00 C ATOM 0 H ILE A 287 33.360 -3.576 6.946 1.00 0.00 H new ATOM 0 HA ILE A 287 36.219 -4.116 6.917 1.00 0.00 H new ATOM 0 HB ILE A 287 35.546 -6.416 7.044 1.00 0.00 H new ATOM 0 HG12 ILE A 287 32.973 -6.861 7.063 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.861 -5.348 6.186 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.115 -6.413 9.046 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.363 -5.147 9.126 1.00 0.00 H new ATOM 0 HG23 ILE A 287 33.683 -4.716 8.731 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.913 -7.251 4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.360 -6.237 4.436 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.473 -7.773 5.327 1.00 0.00 H new ATOM 383 N ALA A 288 34.197 -4.304 4.360 1.00 0.00 N ATOM 384 CA ALA A 288 34.081 -4.385 2.921 1.00 0.00 C ATOM 385 C ALA A 288 34.710 -3.152 2.304 1.00 0.00 C ATOM 386 O ALA A 288 35.450 -3.231 1.333 1.00 0.00 O ATOM 387 CB ALA A 288 32.617 -4.502 2.521 1.00 0.00 C ATOM 0 H ALA A 288 33.327 -4.054 4.831 1.00 0.00 H new ATOM 0 HA ALA A 288 34.602 -5.271 2.558 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.540 -4.562 1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.189 -5.400 2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.072 -3.627 2.875 1.00 0.00 H new ATOM 393 N TYR A 289 34.440 -2.004 2.897 1.00 0.00 N ATOM 394 CA TYR A 289 35.023 -0.773 2.402 1.00 0.00 C ATOM 395 C TYR A 289 36.480 -0.705 2.828 1.00 0.00 C ATOM 396 O TYR A 289 37.315 -0.120 2.139 1.00 0.00 O ATOM 397 CB TYR A 289 34.256 0.438 2.911 1.00 0.00 C ATOM 398 CG TYR A 289 32.816 0.477 2.451 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.301 -0.523 1.636 1.00 0.00 C ATOM 400 CD2 TYR A 289 31.973 1.514 2.831 1.00 0.00 C ATOM 401 CE1 TYR A 289 30.986 -0.491 1.213 1.00 0.00 C ATOM 402 CE2 TYR A 289 30.657 1.553 2.411 1.00 0.00 C ATOM 403 CZ TYR A 289 30.169 0.549 1.602 1.00 0.00 C ATOM 404 OH TYR A 289 28.859 0.584 1.181 1.00 0.00 O ATOM 0 H TYR A 289 33.831 -1.899 3.709 1.00 0.00 H new ATOM 0 HA TYR A 289 34.963 -0.763 1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 289 34.281 0.442 4.001 1.00 0.00 H new ATOM 0 HB3 TYR A 289 34.761 1.345 2.577 1.00 0.00 H new ATOM 0 HD1 TYR A 289 32.939 -1.339 1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 289 32.352 2.302 3.465 1.00 0.00 H new ATOM 0 HE1 TYR A 289 30.600 -1.277 0.581 1.00 0.00 H new ATOM 0 HE2 TYR A 289 30.014 2.366 2.715 1.00 0.00 H new ATOM 0 HH TYR A 289 28.437 -0.283 1.353 1.00 0.00 H new ATOM 414 N ALA A 290 36.784 -1.339 3.960 1.00 0.00 N ATOM 415 CA ALA A 290 38.147 -1.379 4.459 1.00 0.00 C ATOM 416 C ALA A 290 39.045 -2.041 3.430 1.00 0.00 C ATOM 417 O ALA A 290 40.099 -1.510 3.078 1.00 0.00 O ATOM 418 CB ALA A 290 38.218 -2.122 5.785 1.00 0.00 C ATOM 0 H ALA A 290 36.104 -1.828 4.542 1.00 0.00 H new ATOM 0 HA ALA A 290 38.489 -0.358 4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 290 39.249 -2.138 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 290 37.591 -1.616 6.519 1.00 0.00 H new ATOM 0 HB3 ALA A 290 37.865 -3.144 5.649 1.00 0.00 H new ATOM 424 N MET A 291 38.611 -3.195 2.922 1.00 0.00 N ATOM 425 CA MET A 291 39.389 -3.890 1.906 1.00 0.00 C ATOM 426 C MET A 291 39.377 -3.072 0.622 1.00 0.00 C ATOM 427 O MET A 291 40.324 -3.111 -0.163 1.00 0.00 O ATOM 428 CB MET A 291 38.860 -5.309 1.657 1.00 0.00 C ATOM 429 CG MET A 291 37.506 -5.361 0.971 1.00 0.00 C ATOM 430 SD MET A 291 37.590 -4.981 -0.793 1.00 0.00 S ATOM 431 CE MET A 291 36.190 -3.876 -0.974 1.00 0.00 C ATOM 0 H MET A 291 37.743 -3.657 3.193 1.00 0.00 H new ATOM 0 HA MET A 291 40.414 -3.994 2.262 1.00 0.00 H new ATOM 0 HB2 MET A 291 39.583 -5.852 1.049 1.00 0.00 H new ATOM 0 HB3 MET A 291 38.791 -5.831 2.611 1.00 0.00 H new ATOM 0 HG2 MET A 291 37.077 -6.354 1.103 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.832 -4.656 1.457 1.00 0.00 H new ATOM 0 HE1 MET A 291 36.224 -3.404 -1.956 1.00 0.00 H new ATOM 0 HE2 MET A 291 35.264 -4.443 -0.875 1.00 0.00 H new ATOM 0 HE3 MET A 291 36.230 -3.109 -0.201 1.00 0.00 H new ATOM 441 N GLN A 292 38.299 -2.311 0.426 1.00 0.00 N ATOM 442 CA GLN A 292 38.169 -1.459 -0.751 1.00 0.00 C ATOM 443 C GLN A 292 39.403 -0.579 -0.915 1.00 0.00 C ATOM 444 O GLN A 292 40.091 -0.637 -1.934 1.00 0.00 O ATOM 445 CB GLN A 292 36.924 -0.575 -0.638 1.00 0.00 C ATOM 446 CG GLN A 292 36.486 0.027 -1.962 1.00 0.00 C ATOM 447 CD GLN A 292 34.980 0.175 -2.067 1.00 0.00 C ATOM 448 OE1 GLN A 292 34.236 -0.330 -1.227 1.00 0.00 O ATOM 449 NE2 GLN A 292 34.524 0.869 -3.103 1.00 0.00 N ATOM 0 H GLN A 292 37.507 -2.269 1.067 1.00 0.00 H new ATOM 0 HA GLN A 292 38.072 -2.104 -1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.105 -1.166 -0.228 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.123 0.230 0.070 1.00 0.00 H new ATOM 0 HG2 GLN A 292 36.953 1.004 -2.084 1.00 0.00 H new ATOM 0 HG3 GLN A 292 36.843 -0.601 -2.778 1.00 0.00 H new ATOM 0 HE21 GLN A 292 35.178 1.270 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 292 33.520 1.001 -3.226 1.00 0.00 H new ATOM 458 N MET A 293 39.675 0.238 0.100 1.00 0.00 N ATOM 459 CA MET A 293 40.825 1.134 0.074 1.00 0.00 C ATOM 460 C MET A 293 42.128 0.347 0.136 1.00 0.00 C ATOM 461 O MET A 293 43.147 0.768 -0.412 1.00 0.00 O ATOM 462 CB MET A 293 40.755 2.121 1.241 1.00 0.00 C ATOM 463 CG MET A 293 41.279 1.554 2.551 1.00 0.00 C ATOM 464 SD MET A 293 40.546 2.348 3.995 1.00 0.00 S ATOM 465 CE MET A 293 41.697 3.694 4.263 1.00 0.00 C ATOM 0 H MET A 293 39.114 0.297 0.950 1.00 0.00 H new ATOM 0 HA MET A 293 40.801 1.689 -0.864 1.00 0.00 H new ATOM 0 HB2 MET A 293 41.327 3.013 0.986 1.00 0.00 H new ATOM 0 HB3 MET A 293 39.720 2.435 1.379 1.00 0.00 H new ATOM 0 HG2 MET A 293 41.075 0.484 2.587 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.362 1.673 2.586 1.00 0.00 H new ATOM 0 HE1 MET A 293 41.378 4.279 5.126 1.00 0.00 H new ATOM 0 HE2 MET A 293 42.693 3.290 4.446 1.00 0.00 H new ATOM 0 HE3 MET A 293 41.722 4.333 3.380 1.00 0.00 H new ATOM 475 N SER A 294 42.089 -0.799 0.807 1.00 0.00 N ATOM 476 CA SER A 294 43.269 -1.646 0.940 1.00 0.00 C ATOM 477 C SER A 294 43.561 -2.385 -0.363 1.00 0.00 C ATOM 478 O SER A 294 44.611 -3.009 -0.513 1.00 0.00 O ATOM 479 CB SER A 294 43.078 -2.650 2.077 1.00 0.00 C ATOM 480 OG SER A 294 43.038 -1.997 3.333 1.00 0.00 O ATOM 0 H SER A 294 41.254 -1.163 1.267 1.00 0.00 H new ATOM 0 HA SER A 294 44.119 -1.004 1.170 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.153 -3.206 1.923 1.00 0.00 H new ATOM 0 HB3 SER A 294 43.892 -3.375 2.066 1.00 0.00 H new ATOM 0 HG SER A 294 42.125 -1.692 3.514 1.00 0.00 H new