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= -0.631 USER MOD Set 1.2: A 286 GLN : amide:sc= -4.63! K(o=-5.3!,f=-3.4) 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 136:sc= -13.8! (180deg=-20.7!) USER MOD Single : A 289 TYR OH : rot 81:sc= 0.448 USER MOD Single : A 291 MET CE :methyl -120:sc= -8.14! (180deg=-10!) USER MOD Single : A 292 GLN : amide:sc= 0 X(o=0,f=-0.027) 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 25.802 1.995 4.799 1.00 0.00 N ATOM 231 CA LEU A 278 26.441 1.624 6.057 1.00 0.00 C ATOM 232 C LEU A 278 25.448 1.728 7.206 1.00 0.00 C ATOM 233 O LEU A 278 25.691 1.218 8.300 1.00 0.00 O ATOM 234 CB LEU A 278 27.652 2.519 6.333 1.00 0.00 C ATOM 235 CG LEU A 278 28.061 2.614 7.803 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.549 2.902 7.927 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.248 3.685 8.516 1.00 0.00 C ATOM 0 HA LEU A 278 26.782 0.592 5.974 1.00 0.00 H new ATOM 0 HB2 LEU A 278 28.500 2.146 5.759 1.00 0.00 H new ATOM 0 HB3 LEU A 278 27.435 3.522 5.966 1.00 0.00 H new ATOM 0 HG LEU A 278 27.857 1.655 8.278 1.00 0.00 H new ATOM 0 HD11 LEU A 278 29.821 2.966 8.981 1.00 0.00 H new ATOM 0 HD12 LEU A 278 30.116 2.100 7.454 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.779 3.847 7.435 1.00 0.00 H new ATOM 0 HD21 LEU A 278 27.553 3.738 9.561 1.00 0.00 H new ATOM 0 HD22 LEU A 278 27.419 4.650 8.039 1.00 0.00 H new ATOM 0 HD23 LEU A 278 26.188 3.435 8.460 1.00 0.00 H new ATOM 249 N SER A 279 24.326 2.387 6.947 1.00 0.00 N ATOM 250 CA SER A 279 23.292 2.554 7.956 1.00 0.00 C ATOM 251 C SER A 279 22.935 1.214 8.587 1.00 0.00 C ATOM 252 O SER A 279 22.388 1.163 9.689 1.00 0.00 O ATOM 253 CB SER A 279 22.044 3.189 7.340 1.00 0.00 C ATOM 254 OG SER A 279 21.935 4.555 7.700 1.00 0.00 O ATOM 0 H SER A 279 24.110 2.814 6.046 1.00 0.00 H new ATOM 0 HA SER A 279 23.678 3.214 8.733 1.00 0.00 H new ATOM 0 HB2 SER A 279 22.084 3.098 6.255 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.157 2.650 7.672 1.00 0.00 H new ATOM 0 HG SER A 279 21.130 4.938 7.292 1.00 0.00 H new ATOM 260 N SER A 280 23.242 0.127 7.883 1.00 0.00 N ATOM 261 CA SER A 280 22.941 -1.207 8.387 1.00 0.00 C ATOM 262 C SER A 280 24.157 -2.129 8.297 1.00 0.00 C ATOM 263 O SER A 280 24.351 -2.994 9.150 1.00 0.00 O ATOM 264 CB SER A 280 21.768 -1.811 7.612 1.00 0.00 C ATOM 265 OG SER A 280 20.700 -2.146 8.482 1.00 0.00 O ATOM 0 H SER A 280 23.695 0.144 6.969 1.00 0.00 H new ATOM 0 HA SER A 280 22.669 -1.112 9.438 1.00 0.00 H new ATOM 0 HB2 SER A 280 21.420 -1.102 6.861 1.00 0.00 H new ATOM 0 HB3 SER A 280 22.100 -2.702 7.079 1.00 0.00 H new ATOM 0 HG SER A 280 19.962 -2.528 7.962 1.00 0.00 H new ATOM 271 N MET A 281 24.972 -1.947 7.260 1.00 0.00 N ATOM 272 CA MET A 281 26.161 -2.775 7.072 1.00 0.00 C ATOM 273 C MET A 281 27.181 -2.496 8.164 1.00 0.00 C ATOM 274 O MET A 281 28.086 -3.295 8.403 1.00 0.00 O ATOM 275 CB MET A 281 26.781 -2.521 5.695 1.00 0.00 C ATOM 276 CG MET A 281 25.922 -3.005 4.536 1.00 0.00 C ATOM 277 SD MET A 281 25.031 -4.529 4.909 1.00 0.00 S ATOM 278 CE MET A 281 23.758 -3.917 6.009 1.00 0.00 C ATOM 0 H MET A 281 24.832 -1.238 6.541 1.00 0.00 H new ATOM 0 HA MET A 281 25.862 -3.821 7.132 1.00 0.00 H new ATOM 0 HB2 MET A 281 26.962 -1.452 5.580 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.751 -3.015 5.647 1.00 0.00 H new ATOM 0 HG2 MET A 281 25.206 -2.227 4.272 1.00 0.00 H new ATOM 0 HG3 MET A 281 26.555 -3.165 3.663 1.00 0.00 H new ATOM 0 HE1 MET A 281 22.800 -4.363 5.741 1.00 0.00 H new ATOM 0 HE2 MET A 281 24.007 -4.182 7.037 1.00 0.00 H new ATOM 0 HE3 MET A 281 23.690 -2.833 5.920 1.00 0.00 H new ATOM 288 N THR A 282 27.004 -1.357 8.821 1.00 0.00 N ATOM 289 CA THR A 282 27.882 -0.928 9.911 1.00 0.00 C ATOM 290 C THR A 282 29.251 -1.608 9.859 1.00 0.00 C ATOM 291 O THR A 282 30.179 -1.114 9.219 1.00 0.00 O ATOM 292 CB THR A 282 27.218 -1.205 11.262 1.00 0.00 C ATOM 293 OG1 THR A 282 28.192 -1.357 12.279 1.00 0.00 O ATOM 294 CG2 THR A 282 26.360 -2.451 11.260 1.00 0.00 C ATOM 0 H THR A 282 26.249 -0.702 8.616 1.00 0.00 H new ATOM 0 HA THR A 282 28.043 0.143 9.790 1.00 0.00 H new ATOM 0 HB THR A 282 26.580 -0.342 11.453 1.00 0.00 H new ATOM 0 HG1 THR A 282 27.747 -1.532 13.135 1.00 0.00 H new ATOM 0 HG21 THR A 282 25.918 -2.590 12.247 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.567 -2.346 10.519 1.00 0.00 H new ATOM 0 HG23 THR A 282 26.975 -3.316 11.012 1.00 0.00 H new ATOM 302 N GLU A 283 29.367 -2.740 10.550 1.00 0.00 N ATOM 303 CA GLU A 283 30.615 -3.491 10.608 1.00 0.00 C ATOM 304 C GLU A 283 31.082 -3.930 9.227 1.00 0.00 C ATOM 305 O GLU A 283 32.200 -3.628 8.823 1.00 0.00 O ATOM 306 CB GLU A 283 30.451 -4.717 11.508 1.00 0.00 C ATOM 307 CG GLU A 283 30.115 -4.373 12.949 1.00 0.00 C ATOM 308 CD GLU A 283 28.895 -5.115 13.457 1.00 0.00 C ATOM 309 OE1 GLU A 283 28.694 -6.278 13.048 1.00 0.00 O ATOM 310 OE2 GLU A 283 28.141 -4.534 14.265 1.00 0.00 O ATOM 0 H GLU A 283 28.603 -3.159 11.081 1.00 0.00 H new ATOM 0 HA GLU A 283 31.374 -2.827 11.022 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.664 -5.353 11.102 1.00 0.00 H new ATOM 0 HB3 GLU A 283 31.373 -5.298 11.487 1.00 0.00 H new ATOM 0 HG2 GLU A 283 30.969 -4.609 13.583 1.00 0.00 H new ATOM 0 HG3 GLU A 283 29.943 -3.300 13.032 1.00 0.00 H new ATOM 317 N GLU A 284 30.232 -4.661 8.517 1.00 0.00 N ATOM 318 CA GLU A 284 30.576 -5.159 7.188 1.00 0.00 C ATOM 319 C GLU A 284 30.794 -4.019 6.190 1.00 0.00 C ATOM 320 O GLU A 284 31.379 -4.226 5.125 1.00 0.00 O ATOM 321 CB GLU A 284 29.484 -6.101 6.677 1.00 0.00 C ATOM 322 CG GLU A 284 28.338 -5.383 5.984 1.00 0.00 C ATOM 323 CD GLU A 284 27.354 -6.341 5.340 1.00 0.00 C ATOM 324 OE1 GLU A 284 26.519 -6.916 6.070 1.00 0.00 O ATOM 325 OE2 GLU A 284 27.415 -6.514 4.104 1.00 0.00 O ATOM 0 H GLU A 284 29.300 -4.923 8.837 1.00 0.00 H new ATOM 0 HA GLU A 284 31.515 -5.706 7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.927 -6.815 5.983 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.089 -6.675 7.515 1.00 0.00 H new ATOM 0 HG2 GLU A 284 27.813 -4.761 6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 284 28.740 -4.715 5.223 1.00 0.00 H new ATOM 332 N GLU A 285 30.328 -2.820 6.530 1.00 0.00 N ATOM 333 CA GLU A 285 30.487 -1.665 5.649 1.00 0.00 C ATOM 334 C GLU A 285 31.824 -0.977 5.904 1.00 0.00 C ATOM 335 O GLU A 285 32.444 -0.445 4.985 1.00 0.00 O ATOM 336 CB GLU A 285 29.337 -0.671 5.839 1.00 0.00 C ATOM 337 CG GLU A 285 28.704 -0.214 4.531 1.00 0.00 C ATOM 338 CD GLU A 285 29.728 0.122 3.465 1.00 0.00 C ATOM 339 OE1 GLU A 285 30.350 -0.814 2.921 1.00 0.00 O ATOM 340 OE2 GLU A 285 29.905 1.324 3.172 1.00 0.00 O ATOM 0 H GLU A 285 29.840 -2.623 7.404 1.00 0.00 H new ATOM 0 HA GLU A 285 30.467 -2.022 4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.570 -1.130 6.463 1.00 0.00 H new ATOM 0 HB3 GLU A 285 29.707 0.201 6.378 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.044 -0.998 4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 285 28.083 0.662 4.720 1.00 0.00 H new ATOM 347 N GLN A 286 32.275 -1.012 7.156 1.00 0.00 N ATOM 348 CA GLN A 286 33.552 -0.413 7.521 1.00 0.00 C ATOM 349 C GLN A 286 34.678 -1.381 7.181 1.00 0.00 C ATOM 350 O GLN A 286 35.809 -0.978 6.896 1.00 0.00 O ATOM 351 CB GLN A 286 33.581 -0.069 9.013 1.00 0.00 C ATOM 352 CG GLN A 286 32.524 0.944 9.424 1.00 0.00 C ATOM 353 CD GLN A 286 31.822 0.563 10.713 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.455 0.117 11.670 1.00 0.00 O ATOM 355 NE2 GLN A 286 30.506 0.736 10.742 1.00 0.00 N ATOM 0 H GLN A 286 31.775 -1.448 7.931 1.00 0.00 H new ATOM 0 HA GLN A 286 33.685 0.511 6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 286 33.441 -0.983 9.591 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.566 0.322 9.268 1.00 0.00 H new ATOM 0 HG2 GLN A 286 32.990 1.922 9.544 1.00 0.00 H new ATOM 0 HG3 GLN A 286 31.787 1.038 8.627 1.00 0.00 H new ATOM 0 HE21 GLN A 286 30.023 1.109 9.925 1.00 0.00 H new ATOM 0 HE22 GLN A 286 29.978 0.496 11.581 1.00 0.00 H new ATOM 364 N ILE A 287 34.338 -2.665 7.178 1.00 0.00 N ATOM 365 CA ILE A 287 35.284 -3.709 6.840 1.00 0.00 C ATOM 366 C ILE A 287 35.418 -3.768 5.337 1.00 0.00 C ATOM 367 O ILE A 287 36.512 -3.919 4.794 1.00 0.00 O ATOM 368 CB ILE A 287 34.833 -5.080 7.372 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.697 -5.650 6.524 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.411 -4.967 8.826 1.00 0.00 C ATOM 371 CD1 ILE A 287 34.154 -6.261 5.216 1.00 0.00 C ATOM 0 H ILE A 287 33.404 -3.005 7.409 1.00 0.00 H new ATOM 0 HA ILE A 287 36.242 -3.475 7.305 1.00 0.00 H new ATOM 0 HB ILE A 287 35.677 -5.767 7.306 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.170 -6.408 7.103 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.981 -4.856 6.312 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.094 -5.944 9.190 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.252 -4.613 9.422 1.00 0.00 H new ATOM 0 HG23 ILE A 287 33.584 -4.263 8.911 1.00 0.00 H new ATOM 0 HD11 ILE A 287 33.290 -6.643 4.672 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.655 -5.502 4.615 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.846 -7.078 5.418 1.00 0.00 H new ATOM 383 N ALA A 288 34.284 -3.598 4.675 1.00 0.00 N ATOM 384 CA ALA A 288 34.241 -3.576 3.231 1.00 0.00 C ATOM 385 C ALA A 288 35.007 -2.357 2.753 1.00 0.00 C ATOM 386 O ALA A 288 35.783 -2.417 1.795 1.00 0.00 O ATOM 387 CB ALA A 288 32.794 -3.536 2.754 1.00 0.00 C ATOM 0 H ALA A 288 33.377 -3.473 5.124 1.00 0.00 H new ATOM 0 HA ALA A 288 34.699 -4.476 2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.770 -3.520 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.267 -4.419 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.308 -2.640 3.141 1.00 0.00 H new ATOM 393 N TYR A 289 34.809 -1.252 3.465 1.00 0.00 N ATOM 394 CA TYR A 289 35.498 -0.014 3.150 1.00 0.00 C ATOM 395 C TYR A 289 36.991 -0.278 3.091 1.00 0.00 C ATOM 396 O TYR A 289 37.650 0.011 2.091 1.00 0.00 O ATOM 397 CB TYR A 289 35.204 1.048 4.208 1.00 0.00 C ATOM 398 CG TYR A 289 33.920 1.816 3.984 1.00 0.00 C ATOM 399 CD1 TYR A 289 33.438 2.058 2.703 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.192 2.304 5.061 1.00 0.00 C ATOM 401 CE1 TYR A 289 32.265 2.761 2.505 1.00 0.00 C ATOM 402 CE2 TYR A 289 32.020 3.009 4.871 1.00 0.00 C ATOM 403 CZ TYR A 289 31.562 3.236 3.591 1.00 0.00 C ATOM 404 OH TYR A 289 30.396 3.938 3.397 1.00 0.00 O ATOM 0 H TYR A 289 34.176 -1.193 4.263 1.00 0.00 H new ATOM 0 HA TYR A 289 35.147 0.353 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.159 0.567 5.185 1.00 0.00 H new ATOM 0 HB3 TYR A 289 36.034 1.753 4.237 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.989 1.691 1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.549 2.129 6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 289 31.901 2.937 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.466 3.380 5.720 1.00 0.00 H new ATOM 0 HH TYR A 289 29.660 3.311 3.237 1.00 0.00 H new ATOM 414 N ALA A 290 37.515 -0.858 4.167 1.00 0.00 N ATOM 415 CA ALA A 290 38.926 -1.194 4.231 1.00 0.00 C ATOM 416 C ALA A 290 39.279 -2.136 3.091 1.00 0.00 C ATOM 417 O ALA A 290 40.383 -2.089 2.547 1.00 0.00 O ATOM 418 CB ALA A 290 39.259 -1.825 5.574 1.00 0.00 C ATOM 0 H ALA A 290 36.982 -1.103 5.002 1.00 0.00 H new ATOM 0 HA ALA A 290 39.516 -0.283 4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.320 -2.071 5.607 1.00 0.00 H new ATOM 0 HB2 ALA A 290 39.024 -1.123 6.374 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.671 -2.734 5.705 1.00 0.00 H new ATOM 424 N MET A 291 38.318 -2.983 2.722 1.00 0.00 N ATOM 425 CA MET A 291 38.512 -3.930 1.631 1.00 0.00 C ATOM 426 C MET A 291 38.940 -3.187 0.371 1.00 0.00 C ATOM 427 O MET A 291 39.776 -3.664 -0.396 1.00 0.00 O ATOM 428 CB MET A 291 37.219 -4.735 1.385 1.00 0.00 C ATOM 429 CG MET A 291 36.439 -4.338 0.131 1.00 0.00 C ATOM 430 SD MET A 291 34.653 -4.462 0.347 1.00 0.00 S ATOM 431 CE MET A 291 34.134 -2.805 -0.107 1.00 0.00 C ATOM 0 H MET A 291 37.400 -3.031 3.164 1.00 0.00 H new ATOM 0 HA MET A 291 39.300 -4.633 1.902 1.00 0.00 H new ATOM 0 HB2 MET A 291 37.475 -5.792 1.316 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.567 -4.621 2.251 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.697 -3.315 -0.142 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.745 -4.976 -0.698 1.00 0.00 H new ATOM 0 HE1 MET A 291 33.624 -2.340 0.736 1.00 0.00 H new ATOM 0 HE2 MET A 291 35.007 -2.211 -0.376 1.00 0.00 H new ATOM 0 HE3 MET A 291 33.455 -2.857 -0.958 1.00 0.00 H new ATOM 441 N GLN A 292 38.357 -2.009 0.173 1.00 0.00 N ATOM 442 CA GLN A 292 38.666 -1.182 -0.986 1.00 0.00 C ATOM 443 C GLN A 292 40.018 -0.499 -0.815 1.00 0.00 C ATOM 444 O GLN A 292 40.795 -0.392 -1.763 1.00 0.00 O ATOM 445 CB GLN A 292 37.570 -0.137 -1.195 1.00 0.00 C ATOM 446 CG GLN A 292 38.007 1.048 -2.041 1.00 0.00 C ATOM 447 CD GLN A 292 36.832 1.778 -2.662 1.00 0.00 C ATOM 448 OE1 GLN A 292 36.076 1.206 -3.446 1.00 0.00 O ATOM 449 NE2 GLN A 292 36.672 3.048 -2.311 1.00 0.00 N ATOM 0 H GLN A 292 37.665 -1.605 0.804 1.00 0.00 H new ATOM 0 HA GLN A 292 38.714 -1.825 -1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.712 -0.614 -1.669 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.236 0.226 -0.223 1.00 0.00 H new ATOM 0 HG2 GLN A 292 38.577 1.742 -1.423 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.674 0.701 -2.830 1.00 0.00 H new ATOM 0 HE21 GLN A 292 37.323 3.482 -1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 292 35.898 3.590 -2.695 1.00 0.00 H new ATOM 458 N MET A 293 40.295 -0.039 0.402 1.00 0.00 N ATOM 459 CA MET A 293 41.558 0.629 0.692 1.00 0.00 C ATOM 460 C MET A 293 42.731 -0.216 0.201 1.00 0.00 C ATOM 461 O MET A 293 43.667 0.297 -0.412 1.00 0.00 O ATOM 462 CB MET A 293 41.672 0.916 2.201 1.00 0.00 C ATOM 463 CG MET A 293 42.859 0.253 2.889 1.00 0.00 C ATOM 464 SD MET A 293 44.432 1.005 2.429 1.00 0.00 S ATOM 465 CE MET A 293 44.811 1.937 3.911 1.00 0.00 C ATOM 0 H MET A 293 39.664 -0.117 1.200 1.00 0.00 H new ATOM 0 HA MET A 293 41.586 1.581 0.162 1.00 0.00 H new ATOM 0 HB2 MET A 293 41.741 1.994 2.347 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.755 0.586 2.690 1.00 0.00 H new ATOM 0 HG2 MET A 293 42.731 0.318 3.970 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.878 -0.806 2.633 1.00 0.00 H new ATOM 0 HE1 MET A 293 45.759 2.459 3.780 1.00 0.00 H new ATOM 0 HE2 MET A 293 44.019 2.663 4.097 1.00 0.00 H new ATOM 0 HE3 MET A 293 44.886 1.257 4.759 1.00 0.00 H new ATOM 475 N SER A 294 42.669 -1.515 0.474 1.00 0.00 N ATOM 476 CA SER A 294 43.721 -2.434 0.059 1.00 0.00 C ATOM 477 C SER A 294 43.517 -2.871 -1.388 1.00 0.00 C ATOM 478 O SER A 294 44.477 -3.165 -2.101 1.00 0.00 O ATOM 479 CB SER A 294 43.746 -3.659 0.974 1.00 0.00 C ATOM 480 OG SER A 294 44.259 -3.331 2.254 1.00 0.00 O ATOM 0 H SER A 294 41.901 -1.955 0.981 1.00 0.00 H new ATOM 0 HA SER A 294 44.676 -1.914 0.134 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.738 -4.061 1.075 1.00 0.00 H new ATOM 0 HB3 SER A 294 44.358 -4.441 0.523 1.00 0.00 H new ATOM 0 HG SER A 294 44.263 -4.131 2.820 1.00 0.00 H new