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 280 SER OG : rot 180:sc= -0.242 USER MOD Set 1.2: A 281 MET CE :methyl 131:sc= -11.4! (180deg=-17.5!) USER MOD Single : A 279 SER OG : rot 180:sc= 0 USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.431 USER MOD Single : A 286 GLN : amide:sc= -1.85 K(o=-1.8,f=-0.35) USER MOD Single : A 289 TYR OH : rot 30:sc= -6.05! USER MOD Single : A 291 MET CE :methyl 173:sc= -9.07! (180deg=-9.24!) USER MOD Single : A 292 GLN : amide:sc= -0.0578 X(o=-0.058,f=0) USER MOD Single : A 293 MET CE :methyl -172:sc= 0 (180deg=-0.0637) USER MOD Single : A 294 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.368 0.971 4.199 1.00 0.00 N ATOM 231 CA LEU A 278 25.976 1.596 5.359 1.00 0.00 C ATOM 232 C LEU A 278 24.966 1.835 6.483 1.00 0.00 C ATOM 233 O LEU A 278 25.328 1.826 7.661 1.00 0.00 O ATOM 234 CB LEU A 278 26.633 2.904 4.955 1.00 0.00 C ATOM 235 CG LEU A 278 27.757 3.346 5.874 1.00 0.00 C ATOM 236 CD1 LEU A 278 28.850 4.034 5.080 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.211 4.256 6.953 1.00 0.00 C ATOM 0 HA LEU A 278 26.731 0.911 5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 278 27.025 2.803 3.943 1.00 0.00 H new ATOM 0 HB3 LEU A 278 25.874 3.685 4.927 1.00 0.00 H new ATOM 0 HG LEU A 278 28.194 2.469 6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 278 29.648 4.345 5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.250 3.343 4.338 1.00 0.00 H new ATOM 0 HD13 LEU A 278 28.438 4.909 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 278 28.023 4.570 7.609 1.00 0.00 H new ATOM 0 HD22 LEU A 278 26.756 5.133 6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 278 26.460 3.721 7.535 1.00 0.00 H new ATOM 249 N SER A 279 23.706 2.053 6.119 1.00 0.00 N ATOM 250 CA SER A 279 22.653 2.296 7.096 1.00 0.00 C ATOM 251 C SER A 279 22.887 1.499 8.376 1.00 0.00 C ATOM 252 O SER A 279 22.829 2.045 9.477 1.00 0.00 O ATOM 253 CB SER A 279 21.290 1.936 6.501 1.00 0.00 C ATOM 254 OG SER A 279 20.266 2.029 7.475 1.00 0.00 O ATOM 0 H SER A 279 23.390 2.066 5.149 1.00 0.00 H new ATOM 0 HA SER A 279 22.670 3.356 7.349 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.066 2.603 5.669 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.322 0.924 6.098 1.00 0.00 H new ATOM 0 HG SER A 279 19.406 1.795 7.068 1.00 0.00 H new ATOM 260 N SER A 280 23.148 0.203 8.227 1.00 0.00 N ATOM 261 CA SER A 280 23.385 -0.662 9.379 1.00 0.00 C ATOM 262 C SER A 280 24.448 -1.711 9.070 1.00 0.00 C ATOM 263 O SER A 280 24.598 -2.688 9.804 1.00 0.00 O ATOM 264 CB SER A 280 22.084 -1.346 9.803 1.00 0.00 C ATOM 265 OG SER A 280 21.833 -2.498 9.017 1.00 0.00 O ATOM 0 H SER A 280 23.201 -0.269 7.325 1.00 0.00 H new ATOM 0 HA SER A 280 23.747 -0.040 10.198 1.00 0.00 H new ATOM 0 HB2 SER A 280 22.143 -1.626 10.855 1.00 0.00 H new ATOM 0 HB3 SER A 280 21.253 -0.647 9.705 1.00 0.00 H new ATOM 0 HG SER A 280 20.997 -2.918 9.309 1.00 0.00 H new ATOM 271 N MET A 281 25.185 -1.503 7.984 1.00 0.00 N ATOM 272 CA MET A 281 26.236 -2.434 7.586 1.00 0.00 C ATOM 273 C MET A 281 27.403 -2.365 8.563 1.00 0.00 C ATOM 274 O MET A 281 28.279 -3.224 8.562 1.00 0.00 O ATOM 275 CB MET A 281 26.709 -2.115 6.166 1.00 0.00 C ATOM 276 CG MET A 281 25.648 -2.355 5.103 1.00 0.00 C ATOM 277 SD MET A 281 24.641 -3.815 5.433 1.00 0.00 S ATOM 278 CE MET A 281 23.586 -3.208 6.747 1.00 0.00 C ATOM 0 H MET A 281 25.075 -0.700 7.365 1.00 0.00 H new ATOM 0 HA MET A 281 25.833 -3.447 7.602 1.00 0.00 H new ATOM 0 HB2 MET A 281 27.025 -1.073 6.123 1.00 0.00 H new ATOM 0 HB3 MET A 281 27.584 -2.724 5.938 1.00 0.00 H new ATOM 0 HG2 MET A 281 25.001 -1.480 5.039 1.00 0.00 H new ATOM 0 HG3 MET A 281 26.132 -2.465 4.132 1.00 0.00 H new ATOM 0 HE1 MET A 281 22.547 -3.446 6.519 1.00 0.00 H new ATOM 0 HE2 MET A 281 23.868 -3.681 7.688 1.00 0.00 H new ATOM 0 HE3 MET A 281 23.700 -2.128 6.835 1.00 0.00 H new ATOM 288 N THR A 282 27.380 -1.336 9.399 1.00 0.00 N ATOM 289 CA THR A 282 28.405 -1.105 10.422 1.00 0.00 C ATOM 290 C THR A 282 29.690 -1.900 10.183 1.00 0.00 C ATOM 291 O THR A 282 30.676 -1.370 9.677 1.00 0.00 O ATOM 292 CB THR A 282 27.847 -1.447 11.802 1.00 0.00 C ATOM 293 OG1 THR A 282 28.889 -1.829 12.683 1.00 0.00 O ATOM 294 CG2 THR A 282 26.833 -2.569 11.777 1.00 0.00 C ATOM 0 H THR A 282 26.645 -0.629 9.391 1.00 0.00 H new ATOM 0 HA THR A 282 28.668 -0.049 10.364 1.00 0.00 H new ATOM 0 HB THR A 282 27.351 -0.539 12.146 1.00 0.00 H new ATOM 0 HG1 THR A 282 28.512 -2.043 13.562 1.00 0.00 H new ATOM 0 HG21 THR A 282 26.477 -2.761 12.789 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.992 -2.285 11.145 1.00 0.00 H new ATOM 0 HG23 THR A 282 27.298 -3.471 11.379 1.00 0.00 H new ATOM 302 N GLU A 283 29.678 -3.165 10.588 1.00 0.00 N ATOM 303 CA GLU A 283 30.848 -4.032 10.456 1.00 0.00 C ATOM 304 C GLU A 283 31.218 -4.287 8.997 1.00 0.00 C ATOM 305 O GLU A 283 32.358 -4.066 8.594 1.00 0.00 O ATOM 306 CB GLU A 283 30.595 -5.360 11.168 1.00 0.00 C ATOM 307 CG GLU A 283 31.567 -5.634 12.304 1.00 0.00 C ATOM 308 CD GLU A 283 31.930 -7.101 12.421 1.00 0.00 C ATOM 309 OE1 GLU A 283 31.136 -7.948 11.960 1.00 0.00 O ATOM 310 OE2 GLU A 283 33.007 -7.404 12.976 1.00 0.00 O ATOM 0 H GLU A 283 28.868 -3.617 11.013 1.00 0.00 H new ATOM 0 HA GLU A 283 31.689 -3.517 10.920 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.578 -5.364 11.561 1.00 0.00 H new ATOM 0 HB3 GLU A 283 30.659 -6.170 10.442 1.00 0.00 H new ATOM 0 HG2 GLU A 283 32.475 -5.050 12.149 1.00 0.00 H new ATOM 0 HG3 GLU A 283 31.127 -5.297 13.243 1.00 0.00 H new ATOM 317 N GLU A 284 30.264 -4.777 8.218 1.00 0.00 N ATOM 318 CA GLU A 284 30.506 -5.084 6.811 1.00 0.00 C ATOM 319 C GLU A 284 30.755 -3.819 5.992 1.00 0.00 C ATOM 320 O GLU A 284 31.286 -3.883 4.885 1.00 0.00 O ATOM 321 CB GLU A 284 29.326 -5.862 6.227 1.00 0.00 C ATOM 322 CG GLU A 284 28.090 -5.009 5.994 1.00 0.00 C ATOM 323 CD GLU A 284 26.877 -5.837 5.616 1.00 0.00 C ATOM 324 OE1 GLU A 284 26.671 -6.072 4.408 1.00 0.00 O ATOM 325 OE2 GLU A 284 26.131 -6.248 6.530 1.00 0.00 O ATOM 0 H GLU A 284 29.314 -4.971 8.534 1.00 0.00 H new ATOM 0 HA GLU A 284 31.405 -5.699 6.758 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.630 -6.312 5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.071 -6.679 6.901 1.00 0.00 H new ATOM 0 HG2 GLU A 284 27.870 -4.439 6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 284 28.294 -4.287 5.203 1.00 0.00 H new ATOM 332 N GLU A 285 30.372 -2.674 6.539 1.00 0.00 N ATOM 333 CA GLU A 285 30.557 -1.399 5.858 1.00 0.00 C ATOM 334 C GLU A 285 31.975 -0.883 6.060 1.00 0.00 C ATOM 335 O GLU A 285 32.607 -0.368 5.138 1.00 0.00 O ATOM 336 CB GLU A 285 29.545 -0.373 6.380 1.00 0.00 C ATOM 337 CG GLU A 285 30.083 0.566 7.451 1.00 0.00 C ATOM 338 CD GLU A 285 28.980 1.228 8.253 1.00 0.00 C ATOM 339 OE1 GLU A 285 27.821 0.769 8.161 1.00 0.00 O ATOM 340 OE2 GLU A 285 29.272 2.206 8.972 1.00 0.00 O ATOM 0 H GLU A 285 29.930 -2.601 7.455 1.00 0.00 H new ATOM 0 HA GLU A 285 30.393 -1.550 4.791 1.00 0.00 H new ATOM 0 HB2 GLU A 285 29.187 0.223 5.541 1.00 0.00 H new ATOM 0 HB3 GLU A 285 28.684 -0.906 6.783 1.00 0.00 H new ATOM 0 HG2 GLU A 285 30.733 0.008 8.125 1.00 0.00 H new ATOM 0 HG3 GLU A 285 30.696 1.334 6.981 1.00 0.00 H new ATOM 347 N GLN A 286 32.454 -1.023 7.284 1.00 0.00 N ATOM 348 CA GLN A 286 33.792 -0.573 7.651 1.00 0.00 C ATOM 349 C GLN A 286 34.852 -1.565 7.185 1.00 0.00 C ATOM 350 O GLN A 286 36.004 -1.196 6.950 1.00 0.00 O ATOM 351 CB GLN A 286 33.888 -0.380 9.164 1.00 0.00 C ATOM 352 CG GLN A 286 33.379 0.972 9.637 1.00 0.00 C ATOM 353 CD GLN A 286 32.526 0.869 10.887 1.00 0.00 C ATOM 354 OE1 GLN A 286 33.042 0.701 11.992 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.212 0.970 10.718 1.00 0.00 N ATOM 0 H GLN A 286 31.932 -1.449 8.050 1.00 0.00 H new ATOM 0 HA GLN A 286 33.974 0.381 7.156 1.00 0.00 H new ATOM 0 HB2 GLN A 286 33.319 -1.167 9.659 1.00 0.00 H new ATOM 0 HB3 GLN A 286 34.927 -0.496 9.472 1.00 0.00 H new ATOM 0 HG2 GLN A 286 34.228 1.627 9.834 1.00 0.00 H new ATOM 0 HG3 GLN A 286 32.796 1.436 8.841 1.00 0.00 H new ATOM 0 HE21 GLN A 286 30.827 1.109 9.784 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.588 0.909 11.523 1.00 0.00 H new ATOM 364 N ILE A 287 34.453 -2.822 7.034 1.00 0.00 N ATOM 365 CA ILE A 287 35.359 -3.861 6.581 1.00 0.00 C ATOM 366 C ILE A 287 35.407 -3.859 5.070 1.00 0.00 C ATOM 367 O ILE A 287 36.472 -3.961 4.461 1.00 0.00 O ATOM 368 CB ILE A 287 34.923 -5.243 7.081 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.589 -5.638 6.463 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.841 -5.254 8.598 1.00 0.00 C ATOM 371 CD1 ILE A 287 33.719 -6.265 5.092 1.00 0.00 C ATOM 0 H ILE A 287 33.503 -3.144 7.220 1.00 0.00 H new ATOM 0 HA ILE A 287 36.348 -3.653 6.988 1.00 0.00 H new ATOM 0 HB ILE A 287 35.669 -5.976 6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.083 -6.339 7.127 1.00 0.00 H new ATOM 0 HG13 ILE A 287 32.956 -4.754 6.391 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.530 -6.242 8.938 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.819 -5.017 9.017 1.00 0.00 H new ATOM 0 HG23 ILE A 287 34.115 -4.511 8.929 1.00 0.00 H new ATOM 0 HD11 ILE A 287 32.729 -6.521 4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.196 -5.559 4.413 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.326 -7.168 5.161 1.00 0.00 H new ATOM 383 N ALA A 288 34.236 -3.701 4.470 1.00 0.00 N ATOM 384 CA ALA A 288 34.127 -3.634 3.031 1.00 0.00 C ATOM 385 C ALA A 288 34.886 -2.410 2.554 1.00 0.00 C ATOM 386 O ALA A 288 35.650 -2.459 1.587 1.00 0.00 O ATOM 387 CB ALA A 288 32.663 -3.565 2.624 1.00 0.00 C ATOM 0 H ALA A 288 33.348 -3.617 4.965 1.00 0.00 H new ATOM 0 HA ALA A 288 34.555 -4.526 2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.589 -3.515 1.538 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.144 -4.454 2.982 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.206 -2.677 3.060 1.00 0.00 H new ATOM 393 N TYR A 289 34.703 -1.313 3.280 1.00 0.00 N ATOM 394 CA TYR A 289 35.398 -0.078 2.965 1.00 0.00 C ATOM 395 C TYR A 289 36.895 -0.326 3.029 1.00 0.00 C ATOM 396 O TYR A 289 37.636 0.012 2.102 1.00 0.00 O ATOM 397 CB TYR A 289 34.998 1.025 3.942 1.00 0.00 C ATOM 398 CG TYR A 289 33.629 1.605 3.670 1.00 0.00 C ATOM 399 CD1 TYR A 289 32.816 1.074 2.677 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.152 2.686 4.401 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.567 1.602 2.420 1.00 0.00 C ATOM 402 CE2 TYR A 289 31.901 3.220 4.150 1.00 0.00 C ATOM 403 CZ TYR A 289 31.114 2.672 3.157 1.00 0.00 C ATOM 404 OH TYR A 289 29.870 3.198 2.892 1.00 0.00 O ATOM 0 H TYR A 289 34.081 -1.257 4.087 1.00 0.00 H new ATOM 0 HA TYR A 289 35.125 0.248 1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.020 0.626 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 289 35.738 1.824 3.898 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.167 0.234 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 289 33.768 3.116 5.177 1.00 0.00 H new ATOM 0 HE1 TYR A 289 30.948 1.177 1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 289 31.542 4.060 4.727 1.00 0.00 H new ATOM 0 HH TYR A 289 29.281 2.491 2.555 1.00 0.00 H new ATOM 414 N ALA A 290 37.331 -0.954 4.118 1.00 0.00 N ATOM 415 CA ALA A 290 38.733 -1.286 4.282 1.00 0.00 C ATOM 416 C ALA A 290 39.178 -2.161 3.122 1.00 0.00 C ATOM 417 O ALA A 290 40.354 -2.189 2.757 1.00 0.00 O ATOM 418 CB ALA A 290 38.965 -1.991 5.610 1.00 0.00 C ATOM 0 H ALA A 290 36.733 -1.240 4.893 1.00 0.00 H new ATOM 0 HA ALA A 290 39.323 -0.369 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.023 -2.232 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 290 38.659 -1.338 6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.379 -2.910 5.642 1.00 0.00 H new ATOM 424 N MET A 291 38.210 -2.864 2.532 1.00 0.00 N ATOM 425 CA MET A 291 38.476 -3.731 1.394 1.00 0.00 C ATOM 426 C MET A 291 38.877 -2.888 0.187 1.00 0.00 C ATOM 427 O MET A 291 39.779 -3.250 -0.570 1.00 0.00 O ATOM 428 CB MET A 291 37.240 -4.600 1.085 1.00 0.00 C ATOM 429 CG MET A 291 36.459 -4.191 -0.163 1.00 0.00 C ATOM 430 SD MET A 291 34.683 -4.464 0.000 1.00 0.00 S ATOM 431 CE MET A 291 34.057 -2.824 -0.367 1.00 0.00 C ATOM 0 H MET A 291 37.234 -2.847 2.828 1.00 0.00 H new ATOM 0 HA MET A 291 39.302 -4.401 1.634 1.00 0.00 H new ATOM 0 HB2 MET A 291 37.562 -5.635 0.971 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.568 -4.568 1.943 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.642 -3.137 -0.371 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.831 -4.754 -1.019 1.00 0.00 H new ATOM 0 HE1 MET A 291 32.969 -2.855 -0.429 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.355 -2.135 0.423 1.00 0.00 H new ATOM 0 HE3 MET A 291 34.465 -2.483 -1.318 1.00 0.00 H new ATOM 441 N GLN A 292 38.201 -1.753 0.024 1.00 0.00 N ATOM 442 CA GLN A 292 38.484 -0.845 -1.080 1.00 0.00 C ATOM 443 C GLN A 292 39.886 -0.263 -0.947 1.00 0.00 C ATOM 444 O GLN A 292 40.637 -0.194 -1.919 1.00 0.00 O ATOM 445 CB GLN A 292 37.453 0.285 -1.119 1.00 0.00 C ATOM 446 CG GLN A 292 36.018 -0.203 -1.234 1.00 0.00 C ATOM 447 CD GLN A 292 35.118 0.799 -1.928 1.00 0.00 C ATOM 448 OE1 GLN A 292 34.313 0.439 -2.787 1.00 0.00 O ATOM 449 NE2 GLN A 292 35.250 2.069 -1.559 1.00 0.00 N ATOM 0 H GLN A 292 37.453 -1.442 0.644 1.00 0.00 H new ATOM 0 HA GLN A 292 38.425 -1.410 -2.010 1.00 0.00 H new ATOM 0 HB2 GLN A 292 37.552 0.887 -0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.674 0.938 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 292 36.001 -1.144 -1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 292 35.627 -0.409 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 292 35.930 2.324 -0.843 1.00 0.00 H new ATOM 0 HE22 GLN A 292 34.671 2.789 -1.992 1.00 0.00 H new ATOM 458 N MET A 293 40.233 0.149 0.269 1.00 0.00 N ATOM 459 CA MET A 293 41.549 0.721 0.535 1.00 0.00 C ATOM 460 C MET A 293 42.618 -0.366 0.539 1.00 0.00 C ATOM 461 O MET A 293 43.808 -0.081 0.404 1.00 0.00 O ATOM 462 CB MET A 293 41.549 1.454 1.876 1.00 0.00 C ATOM 463 CG MET A 293 41.597 0.523 3.077 1.00 0.00 C ATOM 464 SD MET A 293 43.046 0.800 4.115 1.00 0.00 S ATOM 465 CE MET A 293 43.896 -0.767 3.935 1.00 0.00 C ATOM 0 H MET A 293 39.622 0.098 1.084 1.00 0.00 H new ATOM 0 HA MET A 293 41.777 1.432 -0.259 1.00 0.00 H new ATOM 0 HB2 MET A 293 42.406 2.126 1.913 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.655 2.074 1.942 1.00 0.00 H new ATOM 0 HG2 MET A 293 40.696 0.660 3.674 1.00 0.00 H new ATOM 0 HG3 MET A 293 41.595 -0.511 2.731 1.00 0.00 H new ATOM 0 HE1 MET A 293 44.737 -0.806 4.627 1.00 0.00 H new ATOM 0 HE2 MET A 293 43.207 -1.582 4.155 1.00 0.00 H new ATOM 0 HE3 MET A 293 44.262 -0.867 2.913 1.00 0.00 H new ATOM 475 N SER A 294 42.184 -1.612 0.695 1.00 0.00 N ATOM 476 CA SER A 294 43.102 -2.743 0.717 1.00 0.00 C ATOM 477 C SER A 294 43.418 -3.211 -0.700 1.00 0.00 C ATOM 478 O SER A 294 44.466 -3.807 -0.949 1.00 0.00 O ATOM 479 CB SER A 294 42.507 -3.895 1.530 1.00 0.00 C ATOM 480 OG SER A 294 43.123 -5.126 1.197 1.00 0.00 O ATOM 0 H SER A 294 41.202 -1.864 0.808 1.00 0.00 H new ATOM 0 HA SER A 294 44.030 -2.419 1.189 1.00 0.00 H new ATOM 0 HB2 SER A 294 42.635 -3.697 2.594 1.00 0.00 H new ATOM 0 HB3 SER A 294 41.435 -3.959 1.344 1.00 0.00 H new ATOM 0 HG SER A 294 42.726 -5.845 1.731 1.00 0.00 H new