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 280 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 281 MET CE :methyl -177:sc= -5.04 (180deg=-5.28) USER MOD Single : A 279 SER OG : rot 180:sc= 0.0636 USER MOD Single : A 282 THR OG1 : rot 180:sc= -0.862! USER MOD Single : A 286 GLN : amide:sc= -3.41 K(o=-3.4,f=-8.8!) USER MOD Single : A 289 TYR OH : rot 15:sc= 0 USER MOD Single : A 291 MET CE :methyl -116:sc= -8.11! (180deg=-9.88!) USER MOD Single : A 292 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 293 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 294 SER OG : rot -89:sc= 0.386 USER MOD ----------------------------------------------------------------- ATOM 230 N LEU A 278 25.590 1.849 4.573 1.00 0.00 N ATOM 231 CA LEU A 278 26.345 1.946 5.812 1.00 0.00 C ATOM 232 C LEU A 278 25.467 1.856 7.069 1.00 0.00 C ATOM 233 O LEU A 278 25.964 1.529 8.147 1.00 0.00 O ATOM 234 CB LEU A 278 27.144 3.235 5.822 1.00 0.00 C ATOM 235 CG LEU A 278 27.791 3.564 7.152 1.00 0.00 C ATOM 236 CD1 LEU A 278 29.239 3.941 6.940 1.00 0.00 C ATOM 237 CD2 LEU A 278 27.025 4.680 7.834 1.00 0.00 C ATOM 0 HA LEU A 278 27.014 1.086 5.844 1.00 0.00 H new ATOM 0 HB2 LEU A 278 27.921 3.172 5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 278 26.487 4.057 5.539 1.00 0.00 H new ATOM 0 HG LEU A 278 27.762 2.688 7.800 1.00 0.00 H new ATOM 0 HD11 LEU A 278 29.698 4.176 7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 278 29.768 3.107 6.479 1.00 0.00 H new ATOM 0 HD13 LEU A 278 29.296 4.812 6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 278 27.495 4.912 8.790 1.00 0.00 H new ATOM 0 HD22 LEU A 278 27.033 5.567 7.200 1.00 0.00 H new ATOM 0 HD23 LEU A 278 25.995 4.364 8.003 1.00 0.00 H new ATOM 249 N SER A 279 24.174 2.144 6.943 1.00 0.00 N ATOM 250 CA SER A 279 23.267 2.089 8.083 1.00 0.00 C ATOM 251 C SER A 279 22.898 0.648 8.420 1.00 0.00 C ATOM 252 O SER A 279 22.409 0.361 9.512 1.00 0.00 O ATOM 253 CB SER A 279 22.001 2.897 7.790 1.00 0.00 C ATOM 254 OG SER A 279 22.180 3.730 6.659 1.00 0.00 O ATOM 0 H SER A 279 23.733 2.417 6.065 1.00 0.00 H new ATOM 0 HA SER A 279 23.778 2.522 8.943 1.00 0.00 H new ATOM 0 HB2 SER A 279 21.165 2.219 7.618 1.00 0.00 H new ATOM 0 HB3 SER A 279 21.745 3.506 8.657 1.00 0.00 H new ATOM 0 HG SER A 279 21.357 4.235 6.491 1.00 0.00 H new ATOM 260 N SER A 280 23.137 -0.254 7.475 1.00 0.00 N ATOM 261 CA SER A 280 22.832 -1.666 7.671 1.00 0.00 C ATOM 262 C SER A 280 24.079 -2.526 7.484 1.00 0.00 C ATOM 263 O SER A 280 24.013 -3.754 7.547 1.00 0.00 O ATOM 264 CB SER A 280 21.741 -2.114 6.697 1.00 0.00 C ATOM 265 OG SER A 280 21.119 -1.001 6.080 1.00 0.00 O ATOM 0 H SER A 280 23.541 -0.032 6.565 1.00 0.00 H new ATOM 0 HA SER A 280 22.474 -1.794 8.693 1.00 0.00 H new ATOM 0 HB2 SER A 280 22.174 -2.761 5.934 1.00 0.00 H new ATOM 0 HB3 SER A 280 20.994 -2.703 7.229 1.00 0.00 H new ATOM 0 HG SER A 280 20.427 -1.315 5.461 1.00 0.00 H new ATOM 271 N MET A 281 25.214 -1.873 7.251 1.00 0.00 N ATOM 272 CA MET A 281 26.473 -2.579 7.052 1.00 0.00 C ATOM 273 C MET A 281 27.417 -2.342 8.227 1.00 0.00 C ATOM 274 O MET A 281 28.177 -3.228 8.607 1.00 0.00 O ATOM 275 CB MET A 281 27.132 -2.126 5.751 1.00 0.00 C ATOM 276 CG MET A 281 26.475 -2.693 4.506 1.00 0.00 C ATOM 277 SD MET A 281 24.674 -2.603 4.563 1.00 0.00 S ATOM 278 CE MET A 281 24.422 -0.830 4.593 1.00 0.00 C ATOM 0 H MET A 281 25.286 -0.857 7.196 1.00 0.00 H new ATOM 0 HA MET A 281 26.261 -3.646 6.990 1.00 0.00 H new ATOM 0 HB2 MET A 281 27.107 -1.037 5.701 1.00 0.00 H new ATOM 0 HB3 MET A 281 28.181 -2.420 5.764 1.00 0.00 H new ATOM 0 HG2 MET A 281 26.834 -2.150 3.632 1.00 0.00 H new ATOM 0 HG3 MET A 281 26.779 -3.733 4.382 1.00 0.00 H new ATOM 0 HE1 MET A 281 23.357 -0.615 4.683 1.00 0.00 H new ATOM 0 HE2 MET A 281 24.951 -0.402 5.444 1.00 0.00 H new ATOM 0 HE3 MET A 281 24.804 -0.393 3.671 1.00 0.00 H new ATOM 288 N THR A 282 27.354 -1.141 8.795 1.00 0.00 N ATOM 289 CA THR A 282 28.191 -0.768 9.938 1.00 0.00 C ATOM 290 C THR A 282 29.518 -1.528 9.947 1.00 0.00 C ATOM 291 O THR A 282 30.520 -1.050 9.419 1.00 0.00 O ATOM 292 CB THR A 282 27.439 -1.023 11.246 1.00 0.00 C ATOM 293 OG1 THR A 282 28.330 -1.443 12.263 1.00 0.00 O ATOM 294 CG2 THR A 282 26.358 -2.074 11.119 1.00 0.00 C ATOM 0 H THR A 282 26.726 -0.401 8.481 1.00 0.00 H new ATOM 0 HA THR A 282 28.417 0.294 9.845 1.00 0.00 H new ATOM 0 HB THR A 282 26.971 -0.072 11.500 1.00 0.00 H new ATOM 0 HG1 THR A 282 27.830 -1.599 13.092 1.00 0.00 H new ATOM 0 HG21 THR A 282 25.864 -2.206 12.082 1.00 0.00 H new ATOM 0 HG22 THR A 282 25.626 -1.756 10.376 1.00 0.00 H new ATOM 0 HG23 THR A 282 26.804 -3.019 10.807 1.00 0.00 H new ATOM 302 N GLU A 283 29.512 -2.714 10.551 1.00 0.00 N ATOM 303 CA GLU A 283 30.707 -3.544 10.632 1.00 0.00 C ATOM 304 C GLU A 283 31.189 -3.902 9.238 1.00 0.00 C ATOM 305 O GLU A 283 32.302 -3.562 8.853 1.00 0.00 O ATOM 306 CB GLU A 283 30.420 -4.816 11.433 1.00 0.00 C ATOM 307 CG GLU A 283 31.058 -4.821 12.813 1.00 0.00 C ATOM 308 CD GLU A 283 32.548 -5.100 12.766 1.00 0.00 C ATOM 309 OE1 GLU A 283 32.972 -5.918 11.923 1.00 0.00 O ATOM 310 OE2 GLU A 283 33.290 -4.501 13.573 1.00 0.00 O ATOM 0 H GLU A 283 28.688 -3.121 10.993 1.00 0.00 H new ATOM 0 HA GLU A 283 31.488 -2.981 11.142 1.00 0.00 H new ATOM 0 HB2 GLU A 283 29.342 -4.933 11.540 1.00 0.00 H new ATOM 0 HB3 GLU A 283 30.780 -5.678 10.872 1.00 0.00 H new ATOM 0 HG2 GLU A 283 30.888 -3.857 13.291 1.00 0.00 H new ATOM 0 HG3 GLU A 283 30.570 -5.574 13.432 1.00 0.00 H new ATOM 317 N GLU A 284 30.334 -4.580 8.481 1.00 0.00 N ATOM 318 CA GLU A 284 30.666 -4.969 7.119 1.00 0.00 C ATOM 319 C GLU A 284 30.928 -3.729 6.266 1.00 0.00 C ATOM 320 O GLU A 284 31.480 -3.821 5.170 1.00 0.00 O ATOM 321 CB GLU A 284 29.534 -5.796 6.509 1.00 0.00 C ATOM 322 CG GLU A 284 28.387 -4.955 5.973 1.00 0.00 C ATOM 323 CD GLU A 284 27.274 -5.798 5.381 1.00 0.00 C ATOM 324 OE1 GLU A 284 26.557 -6.463 6.156 1.00 0.00 O ATOM 325 OE2 GLU A 284 27.123 -5.794 4.140 1.00 0.00 O ATOM 0 H GLU A 284 29.406 -4.871 8.789 1.00 0.00 H new ATOM 0 HA GLU A 284 31.569 -5.579 7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 284 29.936 -6.405 5.700 1.00 0.00 H new ATOM 0 HB3 GLU A 284 29.149 -6.482 7.264 1.00 0.00 H new ATOM 0 HG2 GLU A 284 27.984 -4.341 6.778 1.00 0.00 H new ATOM 0 HG3 GLU A 284 28.766 -4.273 5.212 1.00 0.00 H new ATOM 332 N GLU A 285 30.530 -2.568 6.784 1.00 0.00 N ATOM 333 CA GLU A 285 30.724 -1.302 6.084 1.00 0.00 C ATOM 334 C GLU A 285 32.142 -0.788 6.297 1.00 0.00 C ATOM 335 O GLU A 285 32.747 -0.207 5.397 1.00 0.00 O ATOM 336 CB GLU A 285 29.722 -0.257 6.576 1.00 0.00 C ATOM 337 CG GLU A 285 29.637 0.971 5.684 1.00 0.00 C ATOM 338 CD GLU A 285 29.382 0.621 4.230 1.00 0.00 C ATOM 339 OE1 GLU A 285 30.303 0.082 3.580 1.00 0.00 O ATOM 340 OE2 GLU A 285 28.264 0.886 3.743 1.00 0.00 O ATOM 0 H GLU A 285 30.070 -2.479 7.690 1.00 0.00 H new ATOM 0 HA GLU A 285 30.563 -1.476 5.020 1.00 0.00 H new ATOM 0 HB2 GLU A 285 28.735 -0.715 6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 285 29.999 0.054 7.583 1.00 0.00 H new ATOM 0 HG2 GLU A 285 28.839 1.621 6.042 1.00 0.00 H new ATOM 0 HG3 GLU A 285 30.566 1.536 5.760 1.00 0.00 H new ATOM 347 N GLN A 286 32.668 -1.011 7.498 1.00 0.00 N ATOM 348 CA GLN A 286 34.018 -0.580 7.833 1.00 0.00 C ATOM 349 C GLN A 286 35.030 -1.593 7.320 1.00 0.00 C ATOM 350 O GLN A 286 36.179 -1.258 7.028 1.00 0.00 O ATOM 351 CB GLN A 286 34.165 -0.405 9.346 1.00 0.00 C ATOM 352 CG GLN A 286 33.648 0.930 9.857 1.00 0.00 C ATOM 353 CD GLN A 286 32.326 1.321 9.226 1.00 0.00 C ATOM 354 OE1 GLN A 286 32.226 1.475 8.009 1.00 0.00 O ATOM 355 NE2 GLN A 286 31.301 1.487 10.055 1.00 0.00 N ATOM 0 H GLN A 286 32.178 -1.488 8.255 1.00 0.00 H new ATOM 0 HA GLN A 286 34.206 0.381 7.355 1.00 0.00 H new ATOM 0 HB2 GLN A 286 33.630 -1.210 9.850 1.00 0.00 H new ATOM 0 HB3 GLN A 286 35.217 -0.505 9.614 1.00 0.00 H new ATOM 0 HG2 GLN A 286 33.529 0.880 10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 286 34.387 1.704 9.653 1.00 0.00 H new ATOM 0 HE21 GLN A 286 31.428 1.349 11.058 1.00 0.00 H new ATOM 0 HE22 GLN A 286 30.387 1.752 9.689 1.00 0.00 H new ATOM 364 N ILE A 287 34.579 -2.836 7.192 1.00 0.00 N ATOM 365 CA ILE A 287 35.421 -3.906 6.692 1.00 0.00 C ATOM 366 C ILE A 287 35.449 -3.854 5.181 1.00 0.00 C ATOM 367 O ILE A 287 36.490 -4.035 4.549 1.00 0.00 O ATOM 368 CB ILE A 287 34.912 -5.280 7.151 1.00 0.00 C ATOM 369 CG1 ILE A 287 33.704 -5.723 6.325 1.00 0.00 C ATOM 370 CG2 ILE A 287 34.565 -5.239 8.628 1.00 0.00 C ATOM 371 CD1 ILE A 287 34.067 -6.282 4.966 1.00 0.00 C ATOM 0 H ILE A 287 33.630 -3.124 7.430 1.00 0.00 H new ATOM 0 HA ILE A 287 36.426 -3.768 7.092 1.00 0.00 H new ATOM 0 HB ILE A 287 35.706 -6.010 6.996 1.00 0.00 H new ATOM 0 HG12 ILE A 287 33.151 -6.479 6.883 1.00 0.00 H new ATOM 0 HG13 ILE A 287 33.035 -4.873 6.191 1.00 0.00 H new ATOM 0 HG21 ILE A 287 34.205 -6.218 8.944 1.00 0.00 H new ATOM 0 HG22 ILE A 287 35.453 -4.976 9.203 1.00 0.00 H new ATOM 0 HG23 ILE A 287 33.788 -4.494 8.799 1.00 0.00 H new ATOM 0 HD11 ILE A 287 33.159 -6.575 4.439 1.00 0.00 H new ATOM 0 HD12 ILE A 287 34.593 -5.522 4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 287 34.711 -7.153 5.091 1.00 0.00 H new ATOM 383 N ALA A 288 34.289 -3.563 4.616 1.00 0.00 N ATOM 384 CA ALA A 288 34.149 -3.432 3.184 1.00 0.00 C ATOM 385 C ALA A 288 34.919 -2.203 2.736 1.00 0.00 C ATOM 386 O ALA A 288 35.630 -2.218 1.730 1.00 0.00 O ATOM 387 CB ALA A 288 32.676 -3.323 2.811 1.00 0.00 C ATOM 0 H ALA A 288 33.425 -3.413 5.138 1.00 0.00 H new ATOM 0 HA ALA A 288 34.553 -4.311 2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 288 32.581 -3.225 1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 288 32.150 -4.218 3.142 1.00 0.00 H new ATOM 0 HB3 ALA A 288 32.242 -2.448 3.295 1.00 0.00 H new ATOM 393 N TYR A 289 34.801 -1.143 3.530 1.00 0.00 N ATOM 394 CA TYR A 289 35.510 0.093 3.247 1.00 0.00 C ATOM 395 C TYR A 289 36.998 -0.200 3.164 1.00 0.00 C ATOM 396 O TYR A 289 37.665 0.161 2.192 1.00 0.00 O ATOM 397 CB TYR A 289 35.233 1.131 4.333 1.00 0.00 C ATOM 398 CG TYR A 289 33.902 1.832 4.180 1.00 0.00 C ATOM 399 CD1 TYR A 289 33.020 1.479 3.167 1.00 0.00 C ATOM 400 CD2 TYR A 289 33.530 2.849 5.050 1.00 0.00 C ATOM 401 CE1 TYR A 289 31.803 2.120 3.025 1.00 0.00 C ATOM 402 CE2 TYR A 289 32.315 3.493 4.916 1.00 0.00 C ATOM 403 CZ TYR A 289 31.456 3.126 3.902 1.00 0.00 C ATOM 404 OH TYR A 289 30.246 3.766 3.764 1.00 0.00 O ATOM 0 H TYR A 289 34.223 -1.118 4.370 1.00 0.00 H new ATOM 0 HA TYR A 289 35.164 0.500 2.297 1.00 0.00 H new ATOM 0 HB2 TYR A 289 35.266 0.642 5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 289 36.029 1.876 4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 289 33.289 0.691 2.479 1.00 0.00 H new ATOM 0 HD2 TYR A 289 34.201 3.141 5.844 1.00 0.00 H new ATOM 0 HE1 TYR A 289 31.128 1.834 2.232 1.00 0.00 H new ATOM 0 HE2 TYR A 289 32.039 4.280 5.602 1.00 0.00 H new ATOM 0 HH TYR A 289 29.666 3.245 3.170 1.00 0.00 H new ATOM 414 N ALA A 290 37.508 -0.893 4.180 1.00 0.00 N ATOM 415 CA ALA A 290 38.909 -1.272 4.204 1.00 0.00 C ATOM 416 C ALA A 290 39.209 -2.153 3.001 1.00 0.00 C ATOM 417 O ALA A 290 40.332 -2.190 2.503 1.00 0.00 O ATOM 418 CB ALA A 290 39.247 -1.995 5.498 1.00 0.00 C ATOM 0 H ALA A 290 36.971 -1.200 4.991 1.00 0.00 H new ATOM 0 HA ALA A 290 39.526 -0.375 4.155 1.00 0.00 H new ATOM 0 HB1 ALA A 290 40.302 -2.271 5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 290 39.045 -1.339 6.345 1.00 0.00 H new ATOM 0 HB3 ALA A 290 38.637 -2.895 5.582 1.00 0.00 H new ATOM 424 N MET A 291 38.177 -2.854 2.533 1.00 0.00 N ATOM 425 CA MET A 291 38.306 -3.730 1.375 1.00 0.00 C ATOM 426 C MET A 291 38.698 -2.918 0.142 1.00 0.00 C ATOM 427 O MET A 291 39.495 -3.362 -0.682 1.00 0.00 O ATOM 428 CB MET A 291 36.989 -4.496 1.137 1.00 0.00 C ATOM 429 CG MET A 291 36.165 -4.000 -0.050 1.00 0.00 C ATOM 430 SD MET A 291 34.387 -4.144 0.221 1.00 0.00 S ATOM 431 CE MET A 291 33.861 -2.456 -0.082 1.00 0.00 C ATOM 0 H MET A 291 37.242 -2.830 2.940 1.00 0.00 H new ATOM 0 HA MET A 291 39.093 -4.459 1.567 1.00 0.00 H new ATOM 0 HB2 MET A 291 37.221 -5.550 0.985 1.00 0.00 H new ATOM 0 HB3 MET A 291 36.379 -4.430 2.038 1.00 0.00 H new ATOM 0 HG2 MET A 291 36.414 -2.958 -0.248 1.00 0.00 H new ATOM 0 HG3 MET A 291 36.439 -4.568 -0.939 1.00 0.00 H new ATOM 0 HE1 MET A 291 33.448 -2.034 0.834 1.00 0.00 H new ATOM 0 HE2 MET A 291 34.716 -1.861 -0.403 1.00 0.00 H new ATOM 0 HE3 MET A 291 33.099 -2.447 -0.861 1.00 0.00 H new ATOM 441 N GLN A 292 38.126 -1.724 0.029 1.00 0.00 N ATOM 442 CA GLN A 292 38.410 -0.843 -1.098 1.00 0.00 C ATOM 443 C GLN A 292 39.801 -0.236 -0.973 1.00 0.00 C ATOM 444 O GLN A 292 40.535 -0.128 -1.955 1.00 0.00 O ATOM 445 CB GLN A 292 37.362 0.269 -1.179 1.00 0.00 C ATOM 446 CG GLN A 292 37.595 1.243 -2.323 1.00 0.00 C ATOM 447 CD GLN A 292 36.593 1.072 -3.447 1.00 0.00 C ATOM 448 OE1 GLN A 292 36.814 0.302 -4.381 1.00 0.00 O ATOM 449 NE2 GLN A 292 35.481 1.794 -3.362 1.00 0.00 N ATOM 0 H GLN A 292 37.463 -1.344 0.704 1.00 0.00 H new ATOM 0 HA GLN A 292 38.371 -1.437 -2.011 1.00 0.00 H new ATOM 0 HB2 GLN A 292 36.375 -0.181 -1.291 1.00 0.00 H new ATOM 0 HB3 GLN A 292 37.356 0.821 -0.239 1.00 0.00 H new ATOM 0 HG2 GLN A 292 37.539 2.263 -1.944 1.00 0.00 H new ATOM 0 HG3 GLN A 292 38.602 1.103 -2.715 1.00 0.00 H new ATOM 0 HE21 GLN A 292 35.339 2.420 -2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 292 34.769 1.722 -4.089 1.00 0.00 H new ATOM 458 N MET A 293 40.158 0.162 0.243 1.00 0.00 N ATOM 459 CA MET A 293 41.462 0.762 0.501 1.00 0.00 C ATOM 460 C MET A 293 42.569 -0.288 0.432 1.00 0.00 C ATOM 461 O MET A 293 43.744 0.047 0.279 1.00 0.00 O ATOM 462 CB MET A 293 41.466 1.446 1.872 1.00 0.00 C ATOM 463 CG MET A 293 42.838 1.509 2.525 1.00 0.00 C ATOM 464 SD MET A 293 42.873 2.593 3.966 1.00 0.00 S ATOM 465 CE MET A 293 42.170 1.518 5.214 1.00 0.00 C ATOM 0 H MET A 293 39.562 0.080 1.067 1.00 0.00 H new ATOM 0 HA MET A 293 41.653 1.509 -0.269 1.00 0.00 H new ATOM 0 HB2 MET A 293 41.080 2.459 1.763 1.00 0.00 H new ATOM 0 HB3 MET A 293 40.783 0.914 2.535 1.00 0.00 H new ATOM 0 HG2 MET A 293 43.141 0.505 2.823 1.00 0.00 H new ATOM 0 HG3 MET A 293 43.568 1.858 1.795 1.00 0.00 H new ATOM 0 HE1 MET A 293 42.125 2.047 6.166 1.00 0.00 H new ATOM 0 HE2 MET A 293 41.164 1.222 4.915 1.00 0.00 H new ATOM 0 HE3 MET A 293 42.792 0.630 5.321 1.00 0.00 H new ATOM 475 N SER A 294 42.190 -1.554 0.552 1.00 0.00 N ATOM 476 CA SER A 294 43.154 -2.647 0.507 1.00 0.00 C ATOM 477 C SER A 294 42.995 -3.467 -0.770 1.00 0.00 C ATOM 478 O SER A 294 43.764 -4.393 -1.022 1.00 0.00 O ATOM 479 CB SER A 294 42.989 -3.550 1.730 1.00 0.00 C ATOM 480 OG SER A 294 41.879 -4.419 1.577 1.00 0.00 O ATOM 0 H SER A 294 41.222 -1.850 0.681 1.00 0.00 H new ATOM 0 HA SER A 294 44.154 -2.214 0.514 1.00 0.00 H new ATOM 0 HB2 SER A 294 43.896 -4.136 1.878 1.00 0.00 H new ATOM 0 HB3 SER A 294 42.856 -2.938 2.622 1.00 0.00 H new ATOM 0 HG SER A 294 41.072 -3.983 1.923 1.00 0.00 H new