USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 Single : A 15 SER OG : rot 70:sc= -0.418 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.069 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 29.110 11.973 3.285 1.00 0.00 N ATOM 226 CA SER A 15 30.142 11.285 4.103 1.00 0.00 C ATOM 227 C SER A 15 31.333 10.904 3.223 1.00 0.00 C ATOM 228 O SER A 15 31.494 9.755 2.867 1.00 0.00 O ATOM 229 CB SER A 15 29.538 10.022 4.713 1.00 0.00 C ATOM 230 OG SER A 15 30.314 9.625 5.836 1.00 0.00 O ATOM 0 HA SER A 15 30.481 11.953 4.895 1.00 0.00 H new ATOM 0 HB2 SER A 15 28.508 10.208 5.016 1.00 0.00 H new ATOM 0 HB3 SER A 15 29.514 9.223 3.972 1.00 0.00 H new ATOM 0 HG SER A 15 30.188 10.268 6.564 1.00 0.00 H new ATOM 236 N PRO A 16 32.134 11.886 2.904 1.00 0.00 N ATOM 237 CA PRO A 16 33.371 11.786 2.066 1.00 0.00 C ATOM 238 C PRO A 16 34.589 11.563 2.963 1.00 0.00 C ATOM 239 O PRO A 16 35.181 10.499 2.979 1.00 0.00 O ATOM 240 CB PRO A 16 33.477 13.132 1.365 1.00 0.00 C ATOM 241 CG PRO A 16 32.729 14.129 2.235 1.00 0.00 C ATOM 242 CD PRO A 16 31.987 13.323 3.305 1.00 0.00 C ATOM 0 HA PRO A 16 33.330 10.956 1.360 1.00 0.00 H new ATOM 0 HB2 PRO A 16 34.520 13.427 1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 16 33.042 13.085 0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 16 33.421 14.835 2.695 1.00 0.00 H new ATOM 0 HG3 PRO A 16 32.029 14.713 1.637 1.00 0.00 H new ATOM 0 HD2 PRO A 16 32.412 13.499 4.293 1.00 0.00 H new ATOM 0 HD3 PRO A 16 30.937 13.611 3.354 1.00 0.00 H new ATOM 250 N GLN A 17 34.963 12.560 3.718 1.00 0.00 N ATOM 251 CA GLN A 17 36.135 12.407 4.622 1.00 0.00 C ATOM 252 C GLN A 17 35.877 11.230 5.557 1.00 0.00 C ATOM 253 O GLN A 17 36.698 10.347 5.709 1.00 0.00 O ATOM 254 CB GLN A 17 36.317 13.685 5.443 1.00 0.00 C ATOM 255 CG GLN A 17 37.436 13.483 6.466 1.00 0.00 C ATOM 256 CD GLN A 17 38.215 14.789 6.631 1.00 0.00 C ATOM 257 OE1 GLN A 17 37.910 15.587 7.496 1.00 0.00 O ATOM 258 NE2 GLN A 17 39.214 15.043 5.832 1.00 0.00 N ATOM 0 H GLN A 17 34.507 13.472 3.747 1.00 0.00 H new ATOM 0 HA GLN A 17 37.038 12.228 4.038 1.00 0.00 H new ATOM 0 HB2 GLN A 17 36.558 14.520 4.786 1.00 0.00 H new ATOM 0 HB3 GLN A 17 35.387 13.938 5.952 1.00 0.00 H new ATOM 0 HG2 GLN A 17 37.017 13.173 7.423 1.00 0.00 H new ATOM 0 HG3 GLN A 17 38.104 12.687 6.138 1.00 0.00 H new ATOM 0 HE21 GLN A 17 39.470 14.373 5.106 1.00 0.00 H new ATOM 0 HE22 GLN A 17 39.740 15.911 5.933 1.00 0.00 H new ATOM 267 N VAL A 18 34.730 11.207 6.169 1.00 0.00 N ATOM 268 CA VAL A 18 34.389 10.085 7.083 1.00 0.00 C ATOM 269 C VAL A 18 34.392 8.784 6.292 1.00 0.00 C ATOM 270 O VAL A 18 34.562 7.723 6.838 1.00 0.00 O ATOM 271 CB VAL A 18 33.001 10.312 7.665 1.00 0.00 C ATOM 272 CG1 VAL A 18 32.610 9.120 8.541 1.00 0.00 C ATOM 273 CG2 VAL A 18 33.001 11.589 8.507 1.00 0.00 C ATOM 0 H VAL A 18 34.009 11.922 6.075 1.00 0.00 H new ATOM 0 HA VAL A 18 35.120 10.032 7.890 1.00 0.00 H new ATOM 0 HB VAL A 18 32.281 10.414 6.853 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.616 9.285 8.957 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.606 8.212 7.939 1.00 0.00 H new ATOM 0 HG13 VAL A 18 33.330 9.013 9.353 1.00 0.00 H new ATOM 0 HG21 VAL A 18 32.007 11.750 8.923 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.722 11.490 9.318 1.00 0.00 H new ATOM 0 HG23 VAL A 18 33.274 12.438 7.880 1.00 0.00 H new ATOM 283 N LEU A 19 34.205 8.851 5.005 1.00 0.00 N ATOM 284 CA LEU A 19 34.214 7.596 4.206 1.00 0.00 C ATOM 285 C LEU A 19 35.563 6.904 4.399 1.00 0.00 C ATOM 286 O LEU A 19 35.634 5.752 4.773 1.00 0.00 O ATOM 287 CB LEU A 19 34.017 7.922 2.724 1.00 0.00 C ATOM 288 CG LEU A 19 33.947 6.623 1.919 1.00 0.00 C ATOM 289 CD1 LEU A 19 32.495 6.147 1.835 1.00 0.00 C ATOM 290 CD2 LEU A 19 34.482 6.871 0.508 1.00 0.00 C ATOM 0 H LEU A 19 34.048 9.709 4.477 1.00 0.00 H new ATOM 0 HA LEU A 19 33.406 6.943 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.101 8.497 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 19 34.839 8.541 2.365 1.00 0.00 H new ATOM 0 HG LEU A 19 34.550 5.860 2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.448 5.222 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.111 5.971 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 19 31.890 6.909 1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 19 34.433 5.947 -0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 19 33.878 7.635 0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 19 35.517 7.208 0.565 1.00 0.00 H new ATOM 302 N ALA A 20 36.634 7.606 4.152 1.00 0.00 N ATOM 303 CA ALA A 20 37.987 7.002 4.325 1.00 0.00 C ATOM 304 C ALA A 20 38.147 6.491 5.758 1.00 0.00 C ATOM 305 O ALA A 20 38.469 5.347 5.988 1.00 0.00 O ATOM 306 CB ALA A 20 39.048 8.067 4.055 1.00 0.00 C ATOM 0 H ALA A 20 36.631 8.576 3.836 1.00 0.00 H new ATOM 0 HA ALA A 20 38.103 6.172 3.629 1.00 0.00 H new ATOM 0 HB1 ALA A 20 40.040 7.632 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 20 38.940 8.438 3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 20 38.922 8.892 4.757 1.00 0.00 H new ATOM 312 N ALA A 21 37.928 7.345 6.714 1.00 0.00 N ATOM 313 CA ALA A 21 38.063 6.947 8.147 1.00 0.00 C ATOM 314 C ALA A 21 37.341 5.623 8.393 1.00 0.00 C ATOM 315 O ALA A 21 37.907 4.664 8.880 1.00 0.00 O ATOM 316 CB ALA A 21 37.420 8.039 9.010 1.00 0.00 C ATOM 0 H ALA A 21 37.657 8.317 6.565 1.00 0.00 H new ATOM 0 HA ALA A 21 39.116 6.827 8.400 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.507 7.769 10.063 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.928 8.987 8.835 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.367 8.138 8.747 1.00 0.00 H new ATOM 322 N VAL A 22 36.089 5.582 8.064 1.00 0.00 N ATOM 323 CA VAL A 22 35.279 4.348 8.269 1.00 0.00 C ATOM 324 C VAL A 22 35.950 3.164 7.572 1.00 0.00 C ATOM 325 O VAL A 22 35.984 2.072 8.094 1.00 0.00 O ATOM 326 CB VAL A 22 33.880 4.563 7.678 1.00 0.00 C ATOM 327 CG1 VAL A 22 33.164 3.218 7.532 1.00 0.00 C ATOM 328 CG2 VAL A 22 33.068 5.468 8.609 1.00 0.00 C ATOM 0 H VAL A 22 35.578 6.363 7.653 1.00 0.00 H new ATOM 0 HA VAL A 22 35.202 4.137 9.336 1.00 0.00 H new ATOM 0 HB VAL A 22 33.974 5.030 6.698 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.171 3.378 7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.738 2.570 6.870 1.00 0.00 H new ATOM 0 HG13 VAL A 22 33.072 2.747 8.510 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.073 5.622 8.190 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.981 4.998 9.588 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.571 6.429 8.712 1.00 0.00 H new ATOM 338 N ILE A 23 36.467 3.370 6.394 1.00 0.00 N ATOM 339 CA ILE A 23 37.120 2.251 5.654 1.00 0.00 C ATOM 340 C ILE A 23 38.453 1.897 6.304 1.00 0.00 C ATOM 341 O ILE A 23 38.958 0.807 6.142 1.00 0.00 O ATOM 342 CB ILE A 23 37.367 2.677 4.211 1.00 0.00 C ATOM 343 CG1 ILE A 23 36.031 2.986 3.530 1.00 0.00 C ATOM 344 CG2 ILE A 23 38.076 1.548 3.458 1.00 0.00 C ATOM 345 CD1 ILE A 23 35.145 1.739 3.547 1.00 0.00 C ATOM 0 H ILE A 23 36.466 4.267 5.909 1.00 0.00 H new ATOM 0 HA ILE A 23 36.466 1.380 5.680 1.00 0.00 H new ATOM 0 HB ILE A 23 37.993 3.569 4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 23 35.531 3.807 4.044 1.00 0.00 H new ATOM 0 HG13 ILE A 23 36.201 3.309 2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 23 38.252 1.853 2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 23 39.029 1.332 3.940 1.00 0.00 H new ATOM 0 HG23 ILE A 23 37.452 0.654 3.470 1.00 0.00 H new ATOM 0 HD11 ILE A 23 34.195 1.961 3.062 1.00 0.00 H new ATOM 0 HD12 ILE A 23 35.645 0.930 3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 23 34.964 1.436 4.578 1.00 0.00 H new ATOM 357 N PHE A 24 39.027 2.803 7.036 1.00 0.00 N ATOM 358 CA PHE A 24 40.324 2.501 7.699 1.00 0.00 C ATOM 359 C PHE A 24 40.091 1.371 8.700 1.00 0.00 C ATOM 360 O PHE A 24 40.756 0.355 8.672 1.00 0.00 O ATOM 361 CB PHE A 24 40.835 3.752 8.420 1.00 0.00 C ATOM 362 CG PHE A 24 42.344 3.720 8.483 1.00 0.00 C ATOM 363 CD1 PHE A 24 42.989 2.916 9.430 1.00 0.00 C ATOM 364 CD2 PHE A 24 43.098 4.495 7.593 1.00 0.00 C ATOM 365 CE1 PHE A 24 44.388 2.887 9.488 1.00 0.00 C ATOM 366 CE2 PHE A 24 44.497 4.466 7.652 1.00 0.00 C ATOM 367 CZ PHE A 24 45.142 3.662 8.599 1.00 0.00 C ATOM 0 H PHE A 24 38.657 3.738 7.205 1.00 0.00 H new ATOM 0 HA PHE A 24 41.070 2.199 6.964 1.00 0.00 H new ATOM 0 HB2 PHE A 24 40.502 4.648 7.896 1.00 0.00 H new ATOM 0 HB3 PHE A 24 40.420 3.799 9.427 1.00 0.00 H new ATOM 0 HD1 PHE A 24 42.408 2.318 10.116 1.00 0.00 H new ATOM 0 HD2 PHE A 24 42.601 5.115 6.861 1.00 0.00 H new ATOM 0 HE1 PHE A 24 44.885 2.267 10.219 1.00 0.00 H new ATOM 0 HE2 PHE A 24 45.079 5.064 6.966 1.00 0.00 H new ATOM 0 HZ PHE A 24 46.221 3.640 8.644 1.00 0.00 H new ATOM 377 N ILE A 25 39.126 1.526 9.562 1.00 0.00 N ATOM 378 CA ILE A 25 38.824 0.446 10.535 1.00 0.00 C ATOM 379 C ILE A 25 38.110 -0.673 9.781 1.00 0.00 C ATOM 380 O ILE A 25 38.198 -1.832 10.136 1.00 0.00 O ATOM 381 CB ILE A 25 37.922 0.989 11.643 1.00 0.00 C ATOM 382 CG1 ILE A 25 38.621 2.165 12.331 1.00 0.00 C ATOM 383 CG2 ILE A 25 37.647 -0.113 12.669 1.00 0.00 C ATOM 384 CD1 ILE A 25 37.691 3.380 12.344 1.00 0.00 C ATOM 0 H ILE A 25 38.535 2.354 9.633 1.00 0.00 H new ATOM 0 HA ILE A 25 39.741 0.071 10.990 1.00 0.00 H new ATOM 0 HB ILE A 25 36.978 1.324 11.213 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.894 1.893 13.351 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.546 2.408 11.808 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.004 0.277 13.458 1.00 0.00 H new ATOM 0 HG22 ILE A 25 37.153 -0.952 12.179 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.589 -0.450 13.102 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.191 4.216 12.834 1.00 0.00 H new ATOM 0 HD12 ILE A 25 37.440 3.657 11.320 1.00 0.00 H new ATOM 0 HD13 ILE A 25 36.778 3.134 12.887 1.00 0.00 H new ATOM 396 N TYR A 26 37.430 -0.337 8.713 1.00 0.00 N ATOM 397 CA TYR A 26 36.750 -1.387 7.914 1.00 0.00 C ATOM 398 C TYR A 26 37.833 -2.199 7.220 1.00 0.00 C ATOM 399 O TYR A 26 37.624 -3.321 6.821 1.00 0.00 O ATOM 400 CB TYR A 26 35.842 -0.745 6.861 1.00 0.00 C ATOM 401 CG TYR A 26 34.562 -1.536 6.752 1.00 0.00 C ATOM 402 CD1 TYR A 26 33.772 -1.745 7.887 1.00 0.00 C ATOM 403 CD2 TYR A 26 34.164 -2.057 5.515 1.00 0.00 C ATOM 404 CE1 TYR A 26 32.583 -2.475 7.787 1.00 0.00 C ATOM 405 CE2 TYR A 26 32.974 -2.789 5.414 1.00 0.00 C ATOM 406 CZ TYR A 26 32.183 -2.997 6.551 1.00 0.00 C ATOM 407 OH TYR A 26 31.009 -3.716 6.452 1.00 0.00 O ATOM 0 H TYR A 26 37.320 0.616 8.366 1.00 0.00 H new ATOM 0 HA TYR A 26 36.136 -2.017 8.558 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.622 0.287 7.135 1.00 0.00 H new ATOM 0 HB3 TYR A 26 36.349 -0.718 5.896 1.00 0.00 H new ATOM 0 HD1 TYR A 26 34.080 -1.343 8.841 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.774 -1.895 4.639 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.973 -2.636 8.664 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.667 -3.193 4.460 1.00 0.00 H new ATOM 0 HH TYR A 26 30.880 -4.005 5.525 1.00 0.00 H new ATOM 417 N PHE A 27 39.002 -1.629 7.101 1.00 0.00 N ATOM 418 CA PHE A 27 40.136 -2.340 6.463 1.00 0.00 C ATOM 419 C PHE A 27 40.778 -3.228 7.521 1.00 0.00 C ATOM 420 O PHE A 27 41.079 -4.383 7.294 1.00 0.00 O ATOM 421 CB PHE A 27 41.154 -1.312 5.963 1.00 0.00 C ATOM 422 CG PHE A 27 42.079 -1.966 4.966 1.00 0.00 C ATOM 423 CD1 PHE A 27 43.057 -2.867 5.406 1.00 0.00 C ATOM 424 CD2 PHE A 27 41.958 -1.678 3.601 1.00 0.00 C ATOM 425 CE1 PHE A 27 43.913 -3.478 4.483 1.00 0.00 C ATOM 426 CE2 PHE A 27 42.814 -2.291 2.677 1.00 0.00 C ATOM 427 CZ PHE A 27 43.791 -3.191 3.118 1.00 0.00 C ATOM 0 H PHE A 27 39.218 -0.686 7.425 1.00 0.00 H new ATOM 0 HA PHE A 27 39.796 -2.940 5.619 1.00 0.00 H new ATOM 0 HB2 PHE A 27 40.639 -0.470 5.500 1.00 0.00 H new ATOM 0 HB3 PHE A 27 41.727 -0.914 6.801 1.00 0.00 H new ATOM 0 HD1 PHE A 27 43.150 -3.090 6.459 1.00 0.00 H new ATOM 0 HD2 PHE A 27 41.205 -0.983 3.261 1.00 0.00 H new ATOM 0 HE1 PHE A 27 44.668 -4.171 4.824 1.00 0.00 H new ATOM 0 HE2 PHE A 27 42.720 -2.069 1.624 1.00 0.00 H new ATOM 0 HZ PHE A 27 44.451 -3.664 2.406 1.00 0.00 H new ATOM 437 N ALA A 28 40.962 -2.685 8.691 1.00 0.00 N ATOM 438 CA ALA A 28 41.555 -3.468 9.806 1.00 0.00 C ATOM 439 C ALA A 28 40.816 -4.801 9.915 1.00 0.00 C ATOM 440 O ALA A 28 41.404 -5.864 9.933 1.00 0.00 O ATOM 441 CB ALA A 28 41.363 -2.680 11.101 1.00 0.00 C ATOM 0 H ALA A 28 40.724 -1.721 8.923 1.00 0.00 H new ATOM 0 HA ALA A 28 42.615 -3.647 9.629 1.00 0.00 H new ATOM 0 HB1 ALA A 28 41.792 -3.238 11.933 1.00 0.00 H new ATOM 0 HB2 ALA A 28 41.861 -1.714 11.016 1.00 0.00 H new ATOM 0 HB3 ALA A 28 40.299 -2.525 11.278 1.00 0.00 H new ATOM 447 N ALA A 29 39.520 -4.731 9.988 1.00 0.00 N ATOM 448 CA ALA A 29 38.686 -5.960 10.097 1.00 0.00 C ATOM 449 C ALA A 29 38.638 -6.678 8.751 1.00 0.00 C ATOM 450 O ALA A 29 38.689 -7.887 8.670 1.00 0.00 O ATOM 451 CB ALA A 29 37.269 -5.544 10.462 1.00 0.00 C ATOM 0 H ALA A 29 38.992 -3.859 9.977 1.00 0.00 H new ATOM 0 HA ALA A 29 39.111 -6.623 10.851 1.00 0.00 H new ATOM 0 HB1 ALA A 29 36.640 -6.430 10.547 1.00 0.00 H new ATOM 0 HB2 ALA A 29 37.279 -5.014 11.414 1.00 0.00 H new ATOM 0 HB3 ALA A 29 36.871 -4.890 9.687 1.00 0.00 H new ATOM 457 N LEU A 30 38.509 -5.922 7.702 1.00 0.00 N ATOM 458 CA LEU A 30 38.416 -6.508 6.324 1.00 0.00 C ATOM 459 C LEU A 30 39.670 -7.317 5.952 1.00 0.00 C ATOM 460 O LEU A 30 39.754 -7.843 4.860 1.00 0.00 O ATOM 461 CB LEU A 30 38.243 -5.378 5.298 1.00 0.00 C ATOM 462 CG LEU A 30 36.758 -5.001 5.117 1.00 0.00 C ATOM 463 CD1 LEU A 30 36.192 -5.722 3.894 1.00 0.00 C ATOM 464 CD2 LEU A 30 35.942 -5.384 6.359 1.00 0.00 C ATOM 0 H LEU A 30 38.462 -4.904 7.733 1.00 0.00 H new ATOM 0 HA LEU A 30 37.559 -7.181 6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 30 38.805 -4.502 5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 30 38.660 -5.688 4.340 1.00 0.00 H new ATOM 0 HG LEU A 30 36.690 -3.922 4.976 1.00 0.00 H new ATOM 0 HD11 LEU A 30 35.143 -5.455 3.767 1.00 0.00 H new ATOM 0 HD12 LEU A 30 36.751 -5.427 3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 30 36.277 -6.799 4.035 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.898 -5.108 6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 30 36.013 -6.459 6.524 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.334 -4.857 7.229 1.00 0.00 H new ATOM 476 N SER A 31 40.643 -7.411 6.823 1.00 0.00 N ATOM 477 CA SER A 31 41.882 -8.182 6.495 1.00 0.00 C ATOM 478 C SER A 31 41.542 -9.408 5.632 1.00 0.00 C ATOM 479 O SER A 31 42.172 -9.651 4.623 1.00 0.00 O ATOM 480 CB SER A 31 42.549 -8.637 7.799 1.00 0.00 C ATOM 481 OG SER A 31 42.768 -10.042 7.761 1.00 0.00 O ATOM 0 H SER A 31 40.633 -6.986 7.750 1.00 0.00 H new ATOM 0 HA SER A 31 42.562 -7.542 5.933 1.00 0.00 H new ATOM 0 HB2 SER A 31 43.496 -8.115 7.936 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.918 -8.380 8.650 1.00 0.00 H new ATOM 0 HG SER A 31 43.196 -10.329 8.595 1.00 0.00 H new ATOM 487 N PRO A 32 40.562 -10.147 6.072 1.00 0.00 N ATOM 488 CA PRO A 32 40.033 -11.401 5.437 1.00 0.00 C ATOM 489 C PRO A 32 38.882 -11.094 4.465 1.00 0.00 C ATOM 490 O PRO A 32 38.592 -11.862 3.569 1.00 0.00 O ATOM 491 CB PRO A 32 39.523 -12.235 6.605 1.00 0.00 C ATOM 492 CG PRO A 32 39.201 -11.260 7.726 1.00 0.00 C ATOM 493 CD PRO A 32 39.764 -9.899 7.314 1.00 0.00 C ATOM 0 HA PRO A 32 40.799 -11.911 4.853 1.00 0.00 H new ATOM 0 HB2 PRO A 32 38.638 -12.802 6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 32 40.275 -12.957 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 32 38.125 -11.199 7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 32 39.645 -11.592 8.665 1.00 0.00 H new ATOM 0 HD2 PRO A 32 38.962 -9.184 7.128 1.00 0.00 H new ATOM 0 HD3 PRO A 32 40.388 -9.479 8.103 1.00 0.00 H new ATOM 501 N ALA A 33 38.216 -9.989 4.649 1.00 0.00 N ATOM 502 CA ALA A 33 37.071 -9.630 3.762 1.00 0.00 C ATOM 503 C ALA A 33 37.567 -9.020 2.456 1.00 0.00 C ATOM 504 O ALA A 33 36.796 -8.698 1.577 1.00 0.00 O ATOM 505 CB ALA A 33 36.226 -8.594 4.468 1.00 0.00 C ATOM 0 H ALA A 33 38.417 -9.311 5.384 1.00 0.00 H new ATOM 0 HA ALA A 33 36.501 -10.533 3.543 1.00 0.00 H new ATOM 0 HB1 ALA A 33 35.383 -8.319 3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 33 35.855 -9.005 5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 33 36.830 -7.710 4.673 1.00 0.00 H new