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 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0461 K(o=-0.046,f=-2.1!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -1.44! USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 21.747 1.609 7.455 1.00 0.00 N ATOM 226 CA SER A 15 23.042 1.834 8.144 1.00 0.00 C ATOM 227 C SER A 15 23.771 3.003 7.479 1.00 0.00 C ATOM 228 O SER A 15 24.565 2.803 6.584 1.00 0.00 O ATOM 229 CB SER A 15 23.894 0.572 8.028 1.00 0.00 C ATOM 230 OG SER A 15 23.991 -0.050 9.303 1.00 0.00 O ATOM 0 HA SER A 15 22.868 2.065 9.195 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.449 -0.116 7.308 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.888 0.823 7.657 1.00 0.00 H new ATOM 0 HG SER A 15 24.536 -0.861 9.231 1.00 0.00 H new ATOM 236 N PRO A 16 23.469 4.190 7.936 1.00 0.00 N ATOM 237 CA PRO A 16 24.028 5.494 7.462 1.00 0.00 C ATOM 238 C PRO A 16 25.209 5.905 8.341 1.00 0.00 C ATOM 239 O PRO A 16 26.357 5.824 7.945 1.00 0.00 O ATOM 240 CB PRO A 16 22.887 6.487 7.632 1.00 0.00 C ATOM 241 CG PRO A 16 21.986 5.921 8.718 1.00 0.00 C ATOM 242 CD PRO A 16 22.491 4.509 9.026 1.00 0.00 C ATOM 0 HA PRO A 16 24.387 5.443 6.434 1.00 0.00 H new ATOM 0 HB2 PRO A 16 23.266 7.469 7.914 1.00 0.00 H new ATOM 0 HB3 PRO A 16 22.339 6.613 6.698 1.00 0.00 H new ATOM 0 HG2 PRO A 16 22.018 6.546 9.611 1.00 0.00 H new ATOM 0 HG3 PRO A 16 20.949 5.896 8.384 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.967 4.467 10.006 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.670 3.792 9.039 1.00 0.00 H new ATOM 250 N GLN A 17 24.930 6.344 9.536 1.00 0.00 N ATOM 251 CA GLN A 17 26.023 6.763 10.454 1.00 0.00 C ATOM 252 C GLN A 17 26.947 5.572 10.710 1.00 0.00 C ATOM 253 O GLN A 17 28.110 5.729 11.022 1.00 0.00 O ATOM 254 CB GLN A 17 25.416 7.241 11.773 1.00 0.00 C ATOM 255 CG GLN A 17 24.833 6.049 12.532 1.00 0.00 C ATOM 256 CD GLN A 17 25.643 5.811 13.807 1.00 0.00 C ATOM 257 OE1 GLN A 17 26.829 5.557 13.748 1.00 0.00 O ATOM 258 NE2 GLN A 17 25.050 5.887 14.967 1.00 0.00 N ATOM 0 H GLN A 17 23.988 6.431 9.917 1.00 0.00 H new ATOM 0 HA GLN A 17 26.596 7.575 10.005 1.00 0.00 H new ATOM 0 HB2 GLN A 17 26.178 7.733 12.378 1.00 0.00 H new ATOM 0 HB3 GLN A 17 24.637 7.978 11.580 1.00 0.00 H new ATOM 0 HG2 GLN A 17 23.789 6.239 12.782 1.00 0.00 H new ATOM 0 HG3 GLN A 17 24.854 5.159 11.904 1.00 0.00 H new ATOM 0 HE21 GLN A 17 24.054 6.100 15.018 1.00 0.00 H new ATOM 0 HE22 GLN A 17 25.583 5.733 15.823 1.00 0.00 H new ATOM 267 N VAL A 18 26.435 4.380 10.575 1.00 0.00 N ATOM 268 CA VAL A 18 27.274 3.171 10.802 1.00 0.00 C ATOM 269 C VAL A 18 28.040 2.837 9.525 1.00 0.00 C ATOM 270 O VAL A 18 29.061 2.190 9.558 1.00 0.00 O ATOM 271 CB VAL A 18 26.377 1.997 11.163 1.00 0.00 C ATOM 272 CG1 VAL A 18 27.205 0.915 11.857 1.00 0.00 C ATOM 273 CG2 VAL A 18 25.264 2.471 12.099 1.00 0.00 C ATOM 0 H VAL A 18 25.467 4.191 10.316 1.00 0.00 H new ATOM 0 HA VAL A 18 27.976 3.364 11.613 1.00 0.00 H new ATOM 0 HB VAL A 18 25.935 1.587 10.255 1.00 0.00 H new ATOM 0 HG11 VAL A 18 26.561 0.074 12.115 1.00 0.00 H new ATOM 0 HG12 VAL A 18 27.995 0.575 11.187 1.00 0.00 H new ATOM 0 HG13 VAL A 18 27.650 1.323 12.764 1.00 0.00 H new ATOM 0 HG21 VAL A 18 24.622 1.629 12.357 1.00 0.00 H new ATOM 0 HG22 VAL A 18 25.703 2.884 13.007 1.00 0.00 H new ATOM 0 HG23 VAL A 18 24.672 3.239 11.601 1.00 0.00 H new ATOM 283 N LEU A 19 27.557 3.265 8.396 1.00 0.00 N ATOM 284 CA LEU A 19 28.285 2.963 7.132 1.00 0.00 C ATOM 285 C LEU A 19 29.652 3.641 7.185 1.00 0.00 C ATOM 286 O LEU A 19 30.664 3.055 6.858 1.00 0.00 O ATOM 287 CB LEU A 19 27.501 3.505 5.937 1.00 0.00 C ATOM 288 CG LEU A 19 27.751 2.620 4.715 1.00 0.00 C ATOM 289 CD1 LEU A 19 26.575 2.743 3.745 1.00 0.00 C ATOM 290 CD2 LEU A 19 29.037 3.072 4.019 1.00 0.00 C ATOM 0 H LEU A 19 26.699 3.806 8.291 1.00 0.00 H new ATOM 0 HA LEU A 19 28.399 1.885 7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.436 3.530 6.169 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.805 4.530 5.725 1.00 0.00 H new ATOM 0 HG LEU A 19 27.851 1.581 5.031 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.754 2.112 2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.659 2.424 4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.473 3.780 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 19 29.219 2.444 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.934 4.110 3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 19 29.875 2.985 4.711 1.00 0.00 H new ATOM 302 N ALA A 20 29.686 4.876 7.604 1.00 0.00 N ATOM 303 CA ALA A 20 30.982 5.601 7.691 1.00 0.00 C ATOM 304 C ALA A 20 31.823 4.994 8.810 1.00 0.00 C ATOM 305 O ALA A 20 32.943 4.584 8.607 1.00 0.00 O ATOM 306 CB ALA A 20 30.718 7.072 8.009 1.00 0.00 C ATOM 0 H ALA A 20 28.869 5.415 7.890 1.00 0.00 H new ATOM 0 HA ALA A 20 31.512 5.518 6.742 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.666 7.606 8.073 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.107 7.511 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 20 30.192 7.150 8.961 1.00 0.00 H new ATOM 312 N ALA A 21 31.278 4.933 9.989 1.00 0.00 N ATOM 313 CA ALA A 21 32.026 4.352 11.139 1.00 0.00 C ATOM 314 C ALA A 21 32.678 3.041 10.709 1.00 0.00 C ATOM 315 O ALA A 21 33.877 2.867 10.792 1.00 0.00 O ATOM 316 CB ALA A 21 31.034 4.081 12.276 1.00 0.00 C ATOM 0 H ALA A 21 30.338 5.263 10.209 1.00 0.00 H new ATOM 0 HA ALA A 21 32.799 5.044 11.473 1.00 0.00 H new ATOM 0 HB1 ALA A 21 31.564 3.655 13.128 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.559 5.015 12.575 1.00 0.00 H new ATOM 0 HB3 ALA A 21 30.272 3.380 11.935 1.00 0.00 H new ATOM 322 N VAL A 22 31.885 2.126 10.248 1.00 0.00 N ATOM 323 CA VAL A 22 32.423 0.809 9.802 1.00 0.00 C ATOM 324 C VAL A 22 33.669 1.037 8.943 1.00 0.00 C ATOM 325 O VAL A 22 34.677 0.383 9.115 1.00 0.00 O ATOM 326 CB VAL A 22 31.347 0.069 8.988 1.00 0.00 C ATOM 327 CG1 VAL A 22 31.998 -0.961 8.055 1.00 0.00 C ATOM 328 CG2 VAL A 22 30.402 -0.656 9.948 1.00 0.00 C ATOM 0 H VAL A 22 30.874 2.230 10.158 1.00 0.00 H new ATOM 0 HA VAL A 22 32.692 0.205 10.668 1.00 0.00 H new ATOM 0 HB VAL A 22 30.795 0.794 8.389 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.224 -1.476 7.486 1.00 0.00 H new ATOM 0 HG12 VAL A 22 32.676 -0.453 7.369 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.557 -1.686 8.647 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.637 -1.182 9.377 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.968 -1.372 10.544 1.00 0.00 H new ATOM 0 HG23 VAL A 22 29.927 0.070 10.608 1.00 0.00 H new ATOM 338 N ILE A 23 33.603 1.952 8.019 1.00 0.00 N ATOM 339 CA ILE A 23 34.780 2.216 7.147 1.00 0.00 C ATOM 340 C ILE A 23 35.963 2.685 7.999 1.00 0.00 C ATOM 341 O ILE A 23 37.020 2.102 7.963 1.00 0.00 O ATOM 342 CB ILE A 23 34.416 3.294 6.124 1.00 0.00 C ATOM 343 CG1 ILE A 23 33.508 2.687 5.050 1.00 0.00 C ATOM 344 CG2 ILE A 23 35.686 3.838 5.467 1.00 0.00 C ATOM 345 CD1 ILE A 23 34.328 1.761 4.148 1.00 0.00 C ATOM 0 H ILE A 23 32.784 2.530 7.829 1.00 0.00 H new ATOM 0 HA ILE A 23 35.061 1.300 6.627 1.00 0.00 H new ATOM 0 HB ILE A 23 33.897 4.108 6.629 1.00 0.00 H new ATOM 0 HG12 ILE A 23 32.696 2.130 5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 23 33.051 3.478 4.456 1.00 0.00 H new ATOM 0 HG21 ILE A 23 35.420 4.605 4.740 1.00 0.00 H new ATOM 0 HG22 ILE A 23 36.334 4.270 6.230 1.00 0.00 H new ATOM 0 HG23 ILE A 23 36.211 3.027 4.963 1.00 0.00 H new ATOM 0 HD11 ILE A 23 33.681 1.330 3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 23 35.124 2.331 3.669 1.00 0.00 H new ATOM 0 HD13 ILE A 23 34.764 0.962 4.747 1.00 0.00 H new ATOM 357 N PHE A 24 35.792 3.730 8.762 1.00 0.00 N ATOM 358 CA PHE A 24 36.909 4.236 9.613 1.00 0.00 C ATOM 359 C PHE A 24 37.693 3.053 10.180 1.00 0.00 C ATOM 360 O PHE A 24 38.905 3.077 10.258 1.00 0.00 O ATOM 361 CB PHE A 24 36.323 5.068 10.759 1.00 0.00 C ATOM 362 CG PHE A 24 37.278 6.179 11.123 1.00 0.00 C ATOM 363 CD1 PHE A 24 37.742 7.059 10.138 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.698 6.328 12.449 1.00 0.00 C ATOM 365 CE1 PHE A 24 38.627 8.088 10.480 1.00 0.00 C ATOM 366 CE2 PHE A 24 38.583 7.357 12.792 1.00 0.00 C ATOM 367 CZ PHE A 24 39.047 8.238 11.807 1.00 0.00 C ATOM 0 H PHE A 24 34.922 4.258 8.833 1.00 0.00 H new ATOM 0 HA PHE A 24 37.580 4.855 9.017 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.361 5.485 10.463 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.142 4.433 11.626 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.417 6.944 9.114 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.339 5.649 13.208 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.986 8.766 9.720 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.908 7.471 13.816 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.729 9.033 12.071 1.00 0.00 H new ATOM 377 N ILE A 25 37.011 2.008 10.550 1.00 0.00 N ATOM 378 CA ILE A 25 37.723 0.813 11.083 1.00 0.00 C ATOM 379 C ILE A 25 38.372 0.074 9.912 1.00 0.00 C ATOM 380 O ILE A 25 39.529 -0.293 9.962 1.00 0.00 O ATOM 381 CB ILE A 25 36.734 -0.113 11.795 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.314 0.516 13.127 1.00 0.00 C ATOM 383 CG2 ILE A 25 37.404 -1.464 12.057 1.00 0.00 C ATOM 384 CD1 ILE A 25 34.898 0.064 13.488 1.00 0.00 C ATOM 0 H ILE A 25 35.995 1.928 10.507 1.00 0.00 H new ATOM 0 HA ILE A 25 38.484 1.124 11.799 1.00 0.00 H new ATOM 0 HB ILE A 25 35.853 -0.258 11.169 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.010 0.225 13.913 1.00 0.00 H new ATOM 0 HG13 ILE A 25 36.352 1.603 13.055 1.00 0.00 H new ATOM 0 HG21 ILE A 25 36.702 -2.126 12.564 1.00 0.00 H new ATOM 0 HG22 ILE A 25 37.704 -1.911 11.109 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.283 -1.318 12.684 1.00 0.00 H new ATOM 0 HD11 ILE A 25 34.603 0.514 14.436 1.00 0.00 H new ATOM 0 HD12 ILE A 25 34.206 0.378 12.707 1.00 0.00 H new ATOM 0 HD13 ILE A 25 34.875 -1.022 13.579 1.00 0.00 H new ATOM 396 N TYR A 26 37.647 -0.117 8.841 1.00 0.00 N ATOM 397 CA TYR A 26 38.239 -0.797 7.660 1.00 0.00 C ATOM 398 C TYR A 26 39.489 -0.013 7.284 1.00 0.00 C ATOM 399 O TYR A 26 40.604 -0.454 7.479 1.00 0.00 O ATOM 400 CB TYR A 26 37.245 -0.754 6.495 1.00 0.00 C ATOM 401 CG TYR A 26 36.135 -1.763 6.704 1.00 0.00 C ATOM 402 CD1 TYR A 26 35.791 -2.194 7.993 1.00 0.00 C ATOM 403 CD2 TYR A 26 35.445 -2.264 5.595 1.00 0.00 C ATOM 404 CE1 TYR A 26 34.759 -3.125 8.168 1.00 0.00 C ATOM 405 CE2 TYR A 26 34.415 -3.194 5.770 1.00 0.00 C ATOM 406 CZ TYR A 26 34.072 -3.625 7.056 1.00 0.00 C ATOM 407 OH TYR A 26 33.057 -4.542 7.228 1.00 0.00 O ATOM 0 H TYR A 26 36.673 0.169 8.737 1.00 0.00 H new ATOM 0 HA TYR A 26 38.474 -1.838 7.881 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.822 0.247 6.407 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.763 -0.964 5.560 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.322 -1.808 8.851 1.00 0.00 H new ATOM 0 HD2 TYR A 26 35.708 -1.932 4.602 1.00 0.00 H new ATOM 0 HE1 TYR A 26 34.494 -3.457 9.161 1.00 0.00 H new ATOM 0 HE2 TYR A 26 33.884 -3.580 4.912 1.00 0.00 H new ATOM 0 HH TYR A 26 32.684 -4.785 6.355 1.00 0.00 H new ATOM 417 N PHE A 27 39.282 1.173 6.780 1.00 0.00 N ATOM 418 CA PHE A 27 40.407 2.074 6.409 1.00 0.00 C ATOM 419 C PHE A 27 41.555 1.891 7.399 1.00 0.00 C ATOM 420 O PHE A 27 42.715 2.023 7.067 1.00 0.00 O ATOM 421 CB PHE A 27 39.903 3.516 6.498 1.00 0.00 C ATOM 422 CG PHE A 27 40.034 4.182 5.149 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.684 3.483 3.988 1.00 0.00 C ATOM 424 CD2 PHE A 27 40.503 5.498 5.059 1.00 0.00 C ATOM 425 CE1 PHE A 27 39.803 4.099 2.737 1.00 0.00 C ATOM 426 CE2 PHE A 27 40.622 6.114 3.808 1.00 0.00 C ATOM 427 CZ PHE A 27 40.272 5.415 2.646 1.00 0.00 C ATOM 0 H PHE A 27 38.356 1.563 6.606 1.00 0.00 H new ATOM 0 HA PHE A 27 40.758 1.845 5.403 1.00 0.00 H new ATOM 0 HB2 PHE A 27 38.862 3.529 6.822 1.00 0.00 H new ATOM 0 HB3 PHE A 27 40.476 4.067 7.244 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.322 2.468 4.058 1.00 0.00 H new ATOM 0 HD2 PHE A 27 40.773 6.038 5.955 1.00 0.00 H new ATOM 0 HE1 PHE A 27 39.533 3.559 1.842 1.00 0.00 H new ATOM 0 HE2 PHE A 27 40.984 7.129 3.739 1.00 0.00 H new ATOM 0 HZ PHE A 27 40.364 5.891 1.681 1.00 0.00 H new ATOM 437 N ALA A 28 41.225 1.600 8.620 1.00 0.00 N ATOM 438 CA ALA A 28 42.268 1.412 9.663 1.00 0.00 C ATOM 439 C ALA A 28 43.145 0.197 9.333 1.00 0.00 C ATOM 440 O ALA A 28 44.346 0.308 9.191 1.00 0.00 O ATOM 441 CB ALA A 28 41.580 1.189 11.013 1.00 0.00 C ATOM 0 H ALA A 28 40.266 1.482 8.946 1.00 0.00 H new ATOM 0 HA ALA A 28 42.901 2.299 9.701 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.334 1.050 11.787 1.00 0.00 H new ATOM 0 HB2 ALA A 28 40.966 2.056 11.256 1.00 0.00 H new ATOM 0 HB3 ALA A 28 40.949 0.302 10.958 1.00 0.00 H new ATOM 447 N ALA A 29 42.561 -0.968 9.248 1.00 0.00 N ATOM 448 CA ALA A 29 43.370 -2.193 8.973 1.00 0.00 C ATOM 449 C ALA A 29 43.479 -2.496 7.470 1.00 0.00 C ATOM 450 O ALA A 29 44.557 -2.513 6.911 1.00 0.00 O ATOM 451 CB ALA A 29 42.723 -3.388 9.676 1.00 0.00 C ATOM 0 H ALA A 29 41.559 -1.126 9.357 1.00 0.00 H new ATOM 0 HA ALA A 29 44.377 -2.015 9.350 1.00 0.00 H new ATOM 0 HB1 ALA A 29 43.308 -4.286 9.480 1.00 0.00 H new ATOM 0 HB2 ALA A 29 42.690 -3.204 10.750 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.709 -3.526 9.300 1.00 0.00 H new ATOM 457 N LEU A 30 42.381 -2.774 6.822 1.00 0.00 N ATOM 458 CA LEU A 30 42.429 -3.121 5.371 1.00 0.00 C ATOM 459 C LEU A 30 42.302 -1.860 4.524 1.00 0.00 C ATOM 460 O LEU A 30 41.679 -1.857 3.481 1.00 0.00 O ATOM 461 CB LEU A 30 41.282 -4.078 5.040 1.00 0.00 C ATOM 462 CG LEU A 30 39.992 -3.566 5.682 1.00 0.00 C ATOM 463 CD1 LEU A 30 38.815 -3.840 4.745 1.00 0.00 C ATOM 464 CD2 LEU A 30 39.762 -4.285 7.013 1.00 0.00 C ATOM 0 H LEU A 30 41.449 -2.776 7.236 1.00 0.00 H new ATOM 0 HA LEU A 30 43.383 -3.600 5.150 1.00 0.00 H new ATOM 0 HB2 LEU A 30 41.158 -4.155 3.960 1.00 0.00 H new ATOM 0 HB3 LEU A 30 41.511 -5.079 5.406 1.00 0.00 H new ATOM 0 HG LEU A 30 40.075 -2.494 5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 30 37.894 -3.476 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.978 -3.328 3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.733 -4.912 4.568 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.842 -3.919 7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.679 -5.358 6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.601 -4.091 7.681 1.00 0.00 H new ATOM 476 N SER A 31 42.886 -0.791 4.970 1.00 0.00 N ATOM 477 CA SER A 31 42.807 0.481 4.196 1.00 0.00 C ATOM 478 C SER A 31 43.179 0.233 2.727 1.00 0.00 C ATOM 479 O SER A 31 42.463 0.635 1.830 1.00 0.00 O ATOM 480 CB SER A 31 43.767 1.511 4.803 1.00 0.00 C ATOM 481 OG SER A 31 44.802 1.810 3.874 1.00 0.00 O ATOM 0 H SER A 31 43.417 -0.738 5.839 1.00 0.00 H new ATOM 0 HA SER A 31 41.786 0.861 4.242 1.00 0.00 H new ATOM 0 HB2 SER A 31 43.224 2.420 5.062 1.00 0.00 H new ATOM 0 HB3 SER A 31 44.196 1.122 5.727 1.00 0.00 H new ATOM 0 HG SER A 31 45.412 2.470 4.265 1.00 0.00 H new ATOM 487 N PRO A 32 44.303 -0.403 2.534 1.00 0.00 N ATOM 488 CA PRO A 32 44.915 -0.754 1.209 1.00 0.00 C ATOM 489 C PRO A 32 44.451 -2.134 0.730 1.00 0.00 C ATOM 490 O PRO A 32 44.851 -2.600 -0.319 1.00 0.00 O ATOM 491 CB PRO A 32 46.414 -0.770 1.465 1.00 0.00 C ATOM 492 CG PRO A 32 46.597 -1.043 2.948 1.00 0.00 C ATOM 493 CD PRO A 32 45.220 -0.914 3.603 1.00 0.00 C ATOM 0 HA PRO A 32 44.626 -0.044 0.434 1.00 0.00 H new ATOM 0 HB2 PRO A 32 46.901 -1.539 0.866 1.00 0.00 H new ATOM 0 HB3 PRO A 32 46.865 0.183 1.188 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.008 -2.040 3.108 1.00 0.00 H new ATOM 0 HG3 PRO A 32 47.300 -0.334 3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 32 44.877 -1.876 3.985 1.00 0.00 H new ATOM 0 HD3 PRO A 32 45.253 -0.229 4.450 1.00 0.00 H new ATOM 501 N ALA A 33 43.624 -2.798 1.487 1.00 0.00 N ATOM 502 CA ALA A 33 43.154 -4.148 1.065 1.00 0.00 C ATOM 503 C ALA A 33 41.992 -4.008 0.079 1.00 0.00 C ATOM 504 O ALA A 33 42.115 -4.322 -1.088 1.00 0.00 O ATOM 505 CB ALA A 33 42.688 -4.934 2.292 1.00 0.00 C ATOM 0 H ALA A 33 43.253 -2.466 2.378 1.00 0.00 H new ATOM 0 HA ALA A 33 43.975 -4.678 0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 33 42.344 -5.921 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.517 -5.041 2.992 1.00 0.00 H new ATOM 0 HB3 ALA A 33 41.870 -4.401 2.777 1.00 0.00 H new