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 293 MET CE :methyl -150:sc=-0.00045 (180deg=0) USER MOD Set 1.2: A 294 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 280 SER OG : rot 180:sc= -0.886 USER MOD Set 2.2: A 281 MET CE :methyl -154:sc= -6.6! (180deg=-6.04!) USER MOD Single : A 279 SER OG : rot 180:sc= 0 USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.875! USER MOD Single : A 286 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.3) USER MOD Single : A 289 TYR OH : rot 180:sc= -0.0115 USER MOD Single : A 291 MET CE :methyl -116:sc= -10.5! (180deg=-11.7!) USER MOD Single : A 292 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.775 2.171 4.461 1.00 0.00 N ATOM 231 CA LEU A 278 26.351 1.554 5.650 1.00 0.00 C ATOM 232 C LEU A 278 25.462 1.782 6.867 1.00 0.00 C ATOM 233 O LEU A 278 25.873 1.540 8.002 1.00 0.00 O ATOM 234 CB LEU A 278 27.754 2.108 5.910 1.00 0.00 C ATOM 235 CG LEU A 278 27.815 3.316 6.844 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.250 3.589 7.267 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.213 4.539 6.170 1.00 0.00 C ATOM 0 HA LEU A 278 26.422 0.481 5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 278 28.369 1.312 6.331 1.00 0.00 H new ATOM 0 HB3 LEU A 278 28.201 2.385 4.955 1.00 0.00 H new ATOM 0 HG LEU A 278 27.231 3.094 7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 278 29.275 4.452 7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.648 2.718 7.788 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.857 3.792 6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 278 27.264 5.391 6.849 1.00 0.00 H new ATOM 0 HD22 LEU A 278 27.771 4.765 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 278 26.172 4.339 5.916 1.00 0.00 H new ATOM 249 N SER A 279 24.241 2.246 6.626 1.00 0.00 N ATOM 250 CA SER A 279 23.295 2.503 7.704 1.00 0.00 C ATOM 251 C SER A 279 22.965 1.222 8.462 1.00 0.00 C ATOM 252 O SER A 279 22.581 1.261 9.631 1.00 0.00 O ATOM 253 CB SER A 279 22.011 3.122 7.148 1.00 0.00 C ATOM 254 OG SER A 279 22.160 4.518 6.953 1.00 0.00 O ATOM 0 H SER A 279 23.883 2.452 5.693 1.00 0.00 H new ATOM 0 HA SER A 279 23.760 3.203 8.398 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.754 2.645 6.202 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.186 2.934 7.835 1.00 0.00 H new ATOM 0 HG SER A 279 21.326 4.889 6.596 1.00 0.00 H new ATOM 260 N SER A 280 23.113 0.084 7.789 1.00 0.00 N ATOM 261 CA SER A 280 22.824 -1.207 8.403 1.00 0.00 C ATOM 262 C SER A 280 24.002 -2.167 8.261 1.00 0.00 C ATOM 263 O SER A 280 23.991 -3.261 8.825 1.00 0.00 O ATOM 264 CB SER A 280 21.573 -1.824 7.774 1.00 0.00 C ATOM 265 OG SER A 280 21.568 -1.649 6.369 1.00 0.00 O ATOM 0 H SER A 280 23.430 0.030 6.821 1.00 0.00 H new ATOM 0 HA SER A 280 22.649 -1.038 9.466 1.00 0.00 H new ATOM 0 HB2 SER A 280 21.530 -2.887 8.011 1.00 0.00 H new ATOM 0 HB3 SER A 280 20.682 -1.365 8.204 1.00 0.00 H new ATOM 0 HG SER A 280 20.759 -2.054 5.992 1.00 0.00 H new ATOM 271 N MET A 281 25.019 -1.757 7.508 1.00 0.00 N ATOM 272 CA MET A 281 26.198 -2.591 7.305 1.00 0.00 C ATOM 273 C MET A 281 27.278 -2.255 8.328 1.00 0.00 C ATOM 274 O MET A 281 28.067 -3.112 8.715 1.00 0.00 O ATOM 275 CB MET A 281 26.737 -2.419 5.885 1.00 0.00 C ATOM 276 CG MET A 281 26.014 -3.274 4.858 1.00 0.00 C ATOM 277 SD MET A 281 24.997 -2.303 3.731 1.00 0.00 S ATOM 278 CE MET A 281 24.014 -1.357 4.891 1.00 0.00 C ATOM 0 H MET A 281 25.050 -0.856 7.031 1.00 0.00 H new ATOM 0 HA MET A 281 25.907 -3.633 7.442 1.00 0.00 H new ATOM 0 HB2 MET A 281 26.654 -1.371 5.597 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.798 -2.670 5.874 1.00 0.00 H new ATOM 0 HG2 MET A 281 26.747 -3.840 4.283 1.00 0.00 H new ATOM 0 HG3 MET A 281 25.385 -3.999 5.374 1.00 0.00 H new ATOM 0 HE1 MET A 281 23.070 -1.077 4.424 1.00 0.00 H new ATOM 0 HE2 MET A 281 23.816 -1.960 5.777 1.00 0.00 H new ATOM 0 HE3 MET A 281 24.557 -0.457 5.179 1.00 0.00 H new ATOM 288 N THR A 282 27.287 -1.001 8.765 1.00 0.00 N ATOM 289 CA THR A 282 28.247 -0.517 9.760 1.00 0.00 C ATOM 290 C THR A 282 29.530 -1.346 9.785 1.00 0.00 C ATOM 291 O THR A 282 30.519 -0.997 9.144 1.00 0.00 O ATOM 292 CB THR A 282 27.607 -0.526 11.148 1.00 0.00 C ATOM 293 OG1 THR A 282 28.576 -0.788 12.147 1.00 0.00 O ATOM 294 CG2 THR A 282 26.508 -1.555 11.296 1.00 0.00 C ATOM 0 H THR A 282 26.632 -0.289 8.442 1.00 0.00 H new ATOM 0 HA THR A 282 28.518 0.500 9.476 1.00 0.00 H new ATOM 0 HB THR A 282 27.172 0.466 11.269 1.00 0.00 H new ATOM 0 HG1 THR A 282 28.146 -0.788 13.028 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.098 -1.507 12.305 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.718 -1.351 10.573 1.00 0.00 H new ATOM 0 HG23 THR A 282 26.915 -2.550 11.117 1.00 0.00 H new ATOM 302 N GLU A 283 29.502 -2.436 10.546 1.00 0.00 N ATOM 303 CA GLU A 283 30.654 -3.319 10.684 1.00 0.00 C ATOM 304 C GLU A 283 31.093 -3.870 9.334 1.00 0.00 C ATOM 305 O GLU A 283 32.225 -3.662 8.915 1.00 0.00 O ATOM 306 CB GLU A 283 30.326 -4.472 11.635 1.00 0.00 C ATOM 307 CG GLU A 283 30.547 -4.134 13.101 1.00 0.00 C ATOM 308 CD GLU A 283 31.508 -5.089 13.781 1.00 0.00 C ATOM 309 OE1 GLU A 283 31.416 -6.308 13.524 1.00 0.00 O ATOM 310 OE2 GLU A 283 32.353 -4.619 14.573 1.00 0.00 O ATOM 0 H GLU A 283 28.685 -2.730 11.081 1.00 0.00 H new ATOM 0 HA GLU A 283 31.476 -2.734 11.097 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.286 -4.766 11.491 1.00 0.00 H new ATOM 0 HB3 GLU A 283 30.940 -5.334 11.373 1.00 0.00 H new ATOM 0 HG2 GLU A 283 30.933 -3.118 13.182 1.00 0.00 H new ATOM 0 HG3 GLU A 283 29.590 -4.154 13.623 1.00 0.00 H new ATOM 317 N GLU A 284 30.192 -4.579 8.663 1.00 0.00 N ATOM 318 CA GLU A 284 30.496 -5.162 7.360 1.00 0.00 C ATOM 319 C GLU A 284 30.797 -4.077 6.329 1.00 0.00 C ATOM 320 O GLU A 284 31.432 -4.339 5.310 1.00 0.00 O ATOM 321 CB GLU A 284 29.331 -6.033 6.879 1.00 0.00 C ATOM 322 CG GLU A 284 28.129 -5.232 6.402 1.00 0.00 C ATOM 323 CD GLU A 284 26.908 -6.100 6.161 1.00 0.00 C ATOM 324 OE1 GLU A 284 27.058 -7.181 5.554 1.00 0.00 O ATOM 325 OE2 GLU A 284 25.803 -5.696 6.579 1.00 0.00 O ATOM 0 H GLU A 284 29.247 -4.764 8.998 1.00 0.00 H new ATOM 0 HA GLU A 284 31.383 -5.785 7.471 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.677 -6.672 6.066 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.020 -6.690 7.691 1.00 0.00 H new ATOM 0 HG2 GLU A 284 27.888 -4.470 7.143 1.00 0.00 H new ATOM 0 HG3 GLU A 284 28.387 -4.710 5.480 1.00 0.00 H new ATOM 332 N GLU A 285 30.349 -2.856 6.602 1.00 0.00 N ATOM 333 CA GLU A 285 30.594 -1.741 5.693 1.00 0.00 C ATOM 334 C GLU A 285 31.940 -1.094 6.003 1.00 0.00 C ATOM 335 O GLU A 285 32.538 -0.442 5.148 1.00 0.00 O ATOM 336 CB GLU A 285 29.476 -0.700 5.785 1.00 0.00 C ATOM 337 CG GLU A 285 28.976 -0.224 4.428 1.00 0.00 C ATOM 338 CD GLU A 285 28.841 -1.352 3.423 1.00 0.00 C ATOM 339 OE1 GLU A 285 27.814 -2.063 3.463 1.00 0.00 O ATOM 340 OE2 GLU A 285 29.759 -1.522 2.594 1.00 0.00 O ATOM 0 H GLU A 285 29.818 -2.614 7.439 1.00 0.00 H new ATOM 0 HA GLU A 285 30.612 -2.132 4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.641 -1.124 6.343 1.00 0.00 H new ATOM 0 HB3 GLU A 285 29.835 0.158 6.352 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.009 0.263 4.553 1.00 0.00 H new ATOM 0 HG3 GLU A 285 29.663 0.526 4.035 1.00 0.00 H new ATOM 347 N GLN A 286 32.419 -1.301 7.226 1.00 0.00 N ATOM 348 CA GLN A 286 33.706 -0.761 7.646 1.00 0.00 C ATOM 349 C GLN A 286 34.807 -1.742 7.270 1.00 0.00 C ATOM 350 O GLN A 286 35.946 -1.356 7.001 1.00 0.00 O ATOM 351 CB GLN A 286 33.717 -0.502 9.155 1.00 0.00 C ATOM 352 CG GLN A 286 33.971 0.951 9.520 1.00 0.00 C ATOM 353 CD GLN A 286 32.696 1.699 9.855 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.677 2.550 10.746 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.621 1.386 9.141 1.00 0.00 N ATOM 0 H GLN A 286 31.934 -1.840 7.944 1.00 0.00 H new ATOM 0 HA GLN A 286 33.877 0.189 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 286 32.760 -0.812 9.576 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.484 -1.124 9.616 1.00 0.00 H new ATOM 0 HG2 GLN A 286 34.648 0.994 10.373 1.00 0.00 H new ATOM 0 HG3 GLN A 286 34.472 1.448 8.689 1.00 0.00 H new ATOM 0 HE21 GLN A 286 31.682 0.675 8.412 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.734 1.857 9.321 1.00 0.00 H new ATOM 364 N ILE A 287 34.434 -3.015 7.218 1.00 0.00 N ATOM 365 CA ILE A 287 35.350 -4.071 6.839 1.00 0.00 C ATOM 366 C ILE A 287 35.449 -4.096 5.330 1.00 0.00 C ATOM 367 O ILE A 287 36.517 -4.311 4.757 1.00 0.00 O ATOM 368 CB ILE A 287 34.873 -5.438 7.349 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.551 -5.818 6.695 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.742 -5.419 8.863 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.708 -6.402 5.306 1.00 0.00 C ATOM 0 H ILE A 287 33.492 -3.338 7.437 1.00 0.00 H new ATOM 0 HA ILE A 287 36.324 -3.874 7.287 1.00 0.00 H new ATOM 0 HB ILE A 287 35.614 -6.191 7.079 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.036 -6.541 7.328 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.916 -4.934 6.639 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.403 -6.395 9.211 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.710 -5.191 9.309 1.00 0.00 H new ATOM 0 HG23 ILE A 287 34.019 -4.658 9.156 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.726 -6.649 4.902 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.194 -5.673 4.658 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.317 -7.305 5.358 1.00 0.00 H new ATOM 383 N ALA A 288 34.315 -3.821 4.697 1.00 0.00 N ATOM 384 CA ALA A 288 34.243 -3.752 3.255 1.00 0.00 C ATOM 385 C ALA A 288 34.972 -2.498 2.801 1.00 0.00 C ATOM 386 O ALA A 288 35.733 -2.511 1.831 1.00 0.00 O ATOM 387 CB ALA A 288 32.789 -3.735 2.804 1.00 0.00 C ATOM 0 H ALA A 288 33.429 -3.642 5.170 1.00 0.00 H new ATOM 0 HA ALA A 288 34.715 -4.627 2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.746 -3.683 1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.292 -4.644 3.144 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.286 -2.866 3.229 1.00 0.00 H new ATOM 393 N TYR A 289 34.764 -1.416 3.550 1.00 0.00 N ATOM 394 CA TYR A 289 35.430 -0.159 3.252 1.00 0.00 C ATOM 395 C TYR A 289 36.928 -0.397 3.198 1.00 0.00 C ATOM 396 O TYR A 289 37.601 -0.007 2.242 1.00 0.00 O ATOM 397 CB TYR A 289 35.098 0.893 4.310 1.00 0.00 C ATOM 398 CG TYR A 289 33.755 1.558 4.104 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.905 1.144 3.087 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.336 2.596 4.928 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.675 1.745 2.896 1.00 0.00 C ATOM 402 CE2 TYR A 289 32.108 3.202 4.742 1.00 0.00 C ATOM 403 CZ TYR A 289 31.282 2.773 3.725 1.00 0.00 C ATOM 404 OH TYR A 289 30.057 3.372 3.537 1.00 0.00 O ATOM 0 H TYR A 289 34.144 -1.389 4.360 1.00 0.00 H new ATOM 0 HA TYR A 289 35.082 0.214 2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.115 0.424 5.294 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.876 1.656 4.308 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.210 0.339 2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.980 2.934 5.726 1.00 0.00 H new ATOM 0 HE1 TYR A 289 31.025 1.410 2.101 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.797 4.008 5.390 1.00 0.00 H new ATOM 0 HH TYR A 289 29.932 4.078 4.205 1.00 0.00 H new ATOM 414 N ALA A 290 37.443 -1.071 4.224 1.00 0.00 N ATOM 415 CA ALA A 290 38.858 -1.395 4.278 1.00 0.00 C ATOM 416 C ALA A 290 39.239 -2.208 3.051 1.00 0.00 C ATOM 417 O ALA A 290 40.307 -2.019 2.470 1.00 0.00 O ATOM 418 CB ALA A 290 39.186 -2.156 5.553 1.00 0.00 C ATOM 0 H ALA A 290 36.901 -1.400 5.023 1.00 0.00 H new ATOM 0 HA ALA A 290 39.436 -0.471 4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.251 -2.389 5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.932 -1.543 6.418 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.611 -3.082 5.582 1.00 0.00 H new ATOM 424 N MET A 291 38.340 -3.107 2.648 1.00 0.00 N ATOM 425 CA MET A 291 38.573 -3.934 1.472 1.00 0.00 C ATOM 426 C MET A 291 38.940 -3.046 0.288 1.00 0.00 C ATOM 427 O MET A 291 39.783 -3.401 -0.536 1.00 0.00 O ATOM 428 CB MET A 291 37.328 -4.781 1.154 1.00 0.00 C ATOM 429 CG MET A 291 36.446 -4.218 0.045 1.00 0.00 C ATOM 430 SD MET A 291 34.693 -4.550 0.304 1.00 0.00 S ATOM 431 CE MET A 291 33.994 -2.924 0.016 1.00 0.00 C ATOM 0 H MET A 291 37.451 -3.278 3.118 1.00 0.00 H new ATOM 0 HA MET A 291 39.400 -4.615 1.672 1.00 0.00 H new ATOM 0 HB2 MET A 291 37.649 -5.784 0.872 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.731 -4.881 2.060 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.600 -3.141 -0.023 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.754 -4.645 -0.909 1.00 0.00 H new ATOM 0 HE1 MET A 291 33.535 -2.558 0.934 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.783 -2.239 -0.294 1.00 0.00 H new ATOM 0 HE3 MET A 291 33.239 -2.986 -0.768 1.00 0.00 H new ATOM 441 N GLN A 292 38.299 -1.882 0.221 1.00 0.00 N ATOM 442 CA GLN A 292 38.552 -0.928 -0.851 1.00 0.00 C ATOM 443 C GLN A 292 39.927 -0.289 -0.684 1.00 0.00 C ATOM 444 O GLN A 292 40.685 -0.166 -1.645 1.00 0.00 O ATOM 445 CB GLN A 292 37.470 0.154 -0.865 1.00 0.00 C ATOM 446 CG GLN A 292 37.895 1.429 -1.577 1.00 0.00 C ATOM 447 CD GLN A 292 36.860 2.532 -1.468 1.00 0.00 C ATOM 448 OE1 GLN A 292 36.702 3.150 -0.416 1.00 0.00 O ATOM 449 NE2 GLN A 292 36.147 2.785 -2.560 1.00 0.00 N ATOM 0 H GLN A 292 37.600 -1.578 0.898 1.00 0.00 H new ATOM 0 HA GLN A 292 38.528 -1.463 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.577 -0.242 -1.349 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.195 0.395 0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 292 38.838 1.778 -1.156 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.077 1.210 -2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 292 36.311 2.248 -3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 292 35.436 3.516 -2.547 1.00 0.00 H new ATOM 458 N MET A 293 40.240 0.112 0.544 1.00 0.00 N ATOM 459 CA MET A 293 41.524 0.736 0.841 1.00 0.00 C ATOM 460 C MET A 293 42.679 -0.188 0.463 1.00 0.00 C ATOM 461 O MET A 293 43.790 0.269 0.194 1.00 0.00 O ATOM 462 CB MET A 293 41.610 1.094 2.327 1.00 0.00 C ATOM 463 CG MET A 293 42.073 -0.058 3.204 1.00 0.00 C ATOM 464 SD MET A 293 43.700 0.229 3.927 1.00 0.00 S ATOM 465 CE MET A 293 44.385 -1.425 3.881 1.00 0.00 C ATOM 0 H MET A 293 39.622 0.016 1.350 1.00 0.00 H new ATOM 0 HA MET A 293 41.601 1.648 0.249 1.00 0.00 H new ATOM 0 HB2 MET A 293 42.295 1.933 2.451 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.631 1.429 2.669 1.00 0.00 H new ATOM 0 HG2 MET A 293 41.348 -0.216 4.002 1.00 0.00 H new ATOM 0 HG3 MET A 293 42.099 -0.973 2.612 1.00 0.00 H new ATOM 0 HE1 MET A 293 45.085 -1.552 4.707 1.00 0.00 H new ATOM 0 HE2 MET A 293 43.580 -2.155 3.972 1.00 0.00 H new ATOM 0 HE3 MET A 293 44.907 -1.576 2.936 1.00 0.00 H new ATOM 475 N SER A 294 42.408 -1.489 0.446 1.00 0.00 N ATOM 476 CA SER A 294 43.423 -2.477 0.102 1.00 0.00 C ATOM 477 C SER A 294 43.339 -2.854 -1.373 1.00 0.00 C ATOM 478 O SER A 294 44.313 -3.324 -1.962 1.00 0.00 O ATOM 479 CB SER A 294 43.260 -3.729 0.967 1.00 0.00 C ATOM 480 OG SER A 294 44.322 -3.848 1.899 1.00 0.00 O ATOM 0 H SER A 294 41.494 -1.883 0.667 1.00 0.00 H new ATOM 0 HA SER A 294 44.401 -2.035 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.309 -3.686 1.498 1.00 0.00 H new ATOM 0 HB3 SER A 294 43.230 -4.613 0.330 1.00 0.00 H new ATOM 0 HG SER A 294 44.193 -4.655 2.440 1.00 0.00 H new