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= -1.53! USER MOD Single : A 17 GLN : amide:sc= -0.247 K(o=-0.25,f=-1.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 21.881 1.362 8.180 1.00 0.00 N ATOM 226 CA SER A 15 23.194 2.042 8.344 1.00 0.00 C ATOM 227 C SER A 15 23.275 3.254 7.414 1.00 0.00 C ATOM 228 O SER A 15 23.855 3.184 6.349 1.00 0.00 O ATOM 229 CB SER A 15 24.320 1.067 8.006 1.00 0.00 C ATOM 230 OG SER A 15 25.371 1.218 8.952 1.00 0.00 O ATOM 0 HA SER A 15 23.296 2.375 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.947 0.043 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.691 1.257 6.999 1.00 0.00 H new ATOM 0 HG SER A 15 26.095 0.593 8.739 1.00 0.00 H new ATOM 236 N PRO A 16 22.693 4.331 7.859 1.00 0.00 N ATOM 237 CA PRO A 16 22.626 5.656 7.166 1.00 0.00 C ATOM 238 C PRO A 16 23.816 6.519 7.590 1.00 0.00 C ATOM 239 O PRO A 16 24.695 6.825 6.802 1.00 0.00 O ATOM 240 CB PRO A 16 21.323 6.283 7.641 1.00 0.00 C ATOM 241 CG PRO A 16 21.000 5.645 8.981 1.00 0.00 C ATOM 242 CD PRO A 16 21.959 4.467 9.161 1.00 0.00 C ATOM 0 HA PRO A 16 22.661 5.562 6.081 1.00 0.00 H new ATOM 0 HB2 PRO A 16 21.426 7.363 7.741 1.00 0.00 H new ATOM 0 HB3 PRO A 16 20.522 6.104 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 16 21.119 6.366 9.790 1.00 0.00 H new ATOM 0 HG3 PRO A 16 19.964 5.306 9.007 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.652 4.649 9.983 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.415 3.553 9.400 1.00 0.00 H new ATOM 250 N GLN A 17 23.856 6.905 8.836 1.00 0.00 N ATOM 251 CA GLN A 17 24.989 7.737 9.322 1.00 0.00 C ATOM 252 C GLN A 17 26.290 6.970 9.105 1.00 0.00 C ATOM 253 O GLN A 17 27.288 7.519 8.682 1.00 0.00 O ATOM 254 CB GLN A 17 24.802 8.029 10.812 1.00 0.00 C ATOM 255 CG GLN A 17 23.699 9.072 10.993 1.00 0.00 C ATOM 256 CD GLN A 17 22.593 8.497 11.880 1.00 0.00 C ATOM 257 OE1 GLN A 17 22.333 7.310 11.854 1.00 0.00 O ATOM 258 NE2 GLN A 17 21.927 9.293 12.670 1.00 0.00 N ATOM 0 H GLN A 17 23.151 6.679 9.538 1.00 0.00 H new ATOM 0 HA GLN A 17 25.023 8.680 8.776 1.00 0.00 H new ATOM 0 HB2 GLN A 17 24.542 7.113 11.343 1.00 0.00 H new ATOM 0 HB3 GLN A 17 25.735 8.393 11.242 1.00 0.00 H new ATOM 0 HG2 GLN A 17 24.109 9.976 11.444 1.00 0.00 H new ATOM 0 HG3 GLN A 17 23.291 9.357 10.023 1.00 0.00 H new ATOM 0 HE21 GLN A 17 22.145 10.289 12.692 1.00 0.00 H new ATOM 0 HE22 GLN A 17 21.188 8.919 13.266 1.00 0.00 H new ATOM 267 N VAL A 18 26.278 5.697 9.377 1.00 0.00 N ATOM 268 CA VAL A 18 27.501 4.875 9.174 1.00 0.00 C ATOM 269 C VAL A 18 27.815 4.825 7.684 1.00 0.00 C ATOM 270 O VAL A 18 28.939 4.625 7.290 1.00 0.00 O ATOM 271 CB VAL A 18 27.252 3.463 9.684 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.588 2.775 9.967 1.00 0.00 C ATOM 273 CG2 VAL A 18 26.423 3.524 10.970 1.00 0.00 C ATOM 0 H VAL A 18 25.469 5.188 9.733 1.00 0.00 H new ATOM 0 HA VAL A 18 28.338 5.313 9.718 1.00 0.00 H new ATOM 0 HB VAL A 18 26.709 2.896 8.928 1.00 0.00 H new ATOM 0 HG11 VAL A 18 28.407 1.764 10.332 1.00 0.00 H new ATOM 0 HG12 VAL A 18 29.175 2.730 9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.136 3.340 10.721 1.00 0.00 H new ATOM 0 HG21 VAL A 18 26.244 2.513 11.336 1.00 0.00 H new ATOM 0 HG22 VAL A 18 26.965 4.093 11.726 1.00 0.00 H new ATOM 0 HG23 VAL A 18 25.469 4.010 10.765 1.00 0.00 H new ATOM 283 N LEU A 19 26.828 5.012 6.853 1.00 0.00 N ATOM 284 CA LEU A 19 27.084 4.987 5.385 1.00 0.00 C ATOM 285 C LEU A 19 28.113 6.067 5.052 1.00 0.00 C ATOM 286 O LEU A 19 29.137 5.802 4.456 1.00 0.00 O ATOM 287 CB LEU A 19 25.785 5.266 4.626 1.00 0.00 C ATOM 288 CG LEU A 19 25.809 4.525 3.288 1.00 0.00 C ATOM 289 CD1 LEU A 19 24.377 4.297 2.801 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.572 5.361 2.258 1.00 0.00 C ATOM 0 H LEU A 19 25.859 5.180 7.124 1.00 0.00 H new ATOM 0 HA LEU A 19 27.460 4.007 5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 19 24.929 4.943 5.218 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.671 6.337 4.459 1.00 0.00 H new ATOM 0 HG LEU A 19 26.304 3.562 3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.397 3.769 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.834 3.701 3.535 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.879 5.258 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.590 4.835 1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.077 6.324 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.593 5.521 2.604 1.00 0.00 H new ATOM 302 N ALA A 20 27.858 7.285 5.446 1.00 0.00 N ATOM 303 CA ALA A 20 28.837 8.375 5.165 1.00 0.00 C ATOM 304 C ALA A 20 30.209 7.942 5.678 1.00 0.00 C ATOM 305 O ALA A 20 31.189 7.940 4.960 1.00 0.00 O ATOM 306 CB ALA A 20 28.405 9.646 5.896 1.00 0.00 C ATOM 0 H ALA A 20 27.018 7.572 5.948 1.00 0.00 H new ATOM 0 HA ALA A 20 28.880 8.570 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 20 29.119 10.444 5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 27.416 9.947 5.550 1.00 0.00 H new ATOM 0 HB3 ALA A 20 28.371 9.455 6.969 1.00 0.00 H new ATOM 312 N ALA A 21 30.271 7.564 6.921 1.00 0.00 N ATOM 313 CA ALA A 21 31.557 7.110 7.518 1.00 0.00 C ATOM 314 C ALA A 21 32.267 6.176 6.539 1.00 0.00 C ATOM 315 O ALA A 21 33.423 6.352 6.209 1.00 0.00 O ATOM 316 CB ALA A 21 31.248 6.345 8.807 1.00 0.00 C ATOM 0 H ALA A 21 29.475 7.550 7.559 1.00 0.00 H new ATOM 0 HA ALA A 21 32.196 7.967 7.730 1.00 0.00 H new ATOM 0 HB1 ALA A 21 32.179 6.004 9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.725 7.001 9.503 1.00 0.00 H new ATOM 0 HB3 ALA A 21 30.619 5.485 8.578 1.00 0.00 H new ATOM 322 N VAL A 22 31.568 5.183 6.084 1.00 0.00 N ATOM 323 CA VAL A 22 32.158 4.204 5.128 1.00 0.00 C ATOM 324 C VAL A 22 32.956 4.945 4.054 1.00 0.00 C ATOM 325 O VAL A 22 34.071 4.580 3.738 1.00 0.00 O ATOM 326 CB VAL A 22 31.032 3.397 4.472 1.00 0.00 C ATOM 327 CG1 VAL A 22 31.572 2.648 3.252 1.00 0.00 C ATOM 328 CG2 VAL A 22 30.475 2.391 5.481 1.00 0.00 C ATOM 0 H VAL A 22 30.596 5.001 6.335 1.00 0.00 H new ATOM 0 HA VAL A 22 32.826 3.529 5.664 1.00 0.00 H new ATOM 0 HB VAL A 22 30.241 4.076 4.155 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.767 2.076 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 22 31.968 3.364 2.532 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.366 1.970 3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 22 29.674 1.816 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.270 1.716 5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.084 2.924 6.348 1.00 0.00 H new ATOM 338 N ILE A 23 32.398 5.980 3.487 1.00 0.00 N ATOM 339 CA ILE A 23 33.135 6.734 2.434 1.00 0.00 C ATOM 340 C ILE A 23 34.413 7.321 3.031 1.00 0.00 C ATOM 341 O ILE A 23 35.467 7.257 2.437 1.00 0.00 O ATOM 342 CB ILE A 23 32.253 7.864 1.894 1.00 0.00 C ATOM 343 CG1 ILE A 23 31.149 7.277 1.011 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.103 8.828 1.064 1.00 0.00 C ATOM 345 CD1 ILE A 23 29.910 8.172 1.082 1.00 0.00 C ATOM 0 H ILE A 23 31.467 6.335 3.706 1.00 0.00 H new ATOM 0 HA ILE A 23 33.391 6.059 1.618 1.00 0.00 H new ATOM 0 HB ILE A 23 31.805 8.400 2.731 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.496 7.199 -0.019 1.00 0.00 H new ATOM 0 HG13 ILE A 23 30.902 6.268 1.342 1.00 0.00 H new ATOM 0 HG21 ILE A 23 32.473 9.631 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.889 9.251 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 23 33.553 8.290 0.229 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.123 7.755 0.453 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.560 8.228 2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 23 30.163 9.172 0.730 1.00 0.00 H new ATOM 357 N PHE A 24 34.331 7.888 4.202 1.00 0.00 N ATOM 358 CA PHE A 24 35.552 8.468 4.829 1.00 0.00 C ATOM 359 C PHE A 24 36.695 7.465 4.705 1.00 0.00 C ATOM 360 O PHE A 24 37.800 7.811 4.340 1.00 0.00 O ATOM 361 CB PHE A 24 35.275 8.749 6.308 1.00 0.00 C ATOM 362 CG PHE A 24 36.196 9.840 6.800 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.213 11.086 6.162 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.032 9.604 7.898 1.00 0.00 C ATOM 365 CE1 PHE A 24 37.067 12.096 6.622 1.00 0.00 C ATOM 366 CE2 PHE A 24 37.886 10.614 8.357 1.00 0.00 C ATOM 367 CZ PHE A 24 37.903 11.859 7.720 1.00 0.00 C ATOM 0 H PHE A 24 33.475 7.975 4.750 1.00 0.00 H new ATOM 0 HA PHE A 24 35.823 9.398 4.329 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.236 9.049 6.443 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.424 7.842 6.894 1.00 0.00 H new ATOM 0 HD1 PHE A 24 35.568 11.268 5.315 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.018 8.643 8.391 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.081 13.057 6.130 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.532 10.432 9.203 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.561 12.638 8.075 1.00 0.00 H new ATOM 377 N ILE A 25 36.434 6.221 4.995 1.00 0.00 N ATOM 378 CA ILE A 25 37.507 5.193 4.879 1.00 0.00 C ATOM 379 C ILE A 25 37.843 4.995 3.400 1.00 0.00 C ATOM 380 O ILE A 25 38.995 4.912 3.023 1.00 0.00 O ATOM 381 CB ILE A 25 37.025 3.870 5.480 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.295 4.143 6.797 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.228 2.961 5.746 1.00 0.00 C ATOM 384 CD1 ILE A 25 37.141 5.073 7.668 1.00 0.00 C ATOM 0 H ILE A 25 35.528 5.872 5.306 1.00 0.00 H new ATOM 0 HA ILE A 25 38.394 5.524 5.419 1.00 0.00 H new ATOM 0 HB ILE A 25 36.346 3.381 4.781 1.00 0.00 H new ATOM 0 HG12 ILE A 25 35.324 4.597 6.599 1.00 0.00 H new ATOM 0 HG13 ILE A 25 36.108 3.206 7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.885 2.019 6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 25 38.750 2.765 4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.907 3.451 6.444 1.00 0.00 H new ATOM 0 HD11 ILE A 25 36.620 5.267 8.606 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.101 4.602 7.877 1.00 0.00 H new ATOM 0 HD13 ILE A 25 37.305 6.014 7.143 1.00 0.00 H new ATOM 396 N TYR A 26 36.849 4.938 2.549 1.00 0.00 N ATOM 397 CA TYR A 26 37.132 4.768 1.097 1.00 0.00 C ATOM 398 C TYR A 26 38.008 5.933 0.638 1.00 0.00 C ATOM 399 O TYR A 26 38.659 5.881 -0.386 1.00 0.00 O ATOM 400 CB TYR A 26 35.816 4.780 0.317 1.00 0.00 C ATOM 401 CG TYR A 26 35.926 3.854 -0.868 1.00 0.00 C ATOM 402 CD1 TYR A 26 36.677 4.234 -1.986 1.00 0.00 C ATOM 403 CD2 TYR A 26 35.280 2.612 -0.847 1.00 0.00 C ATOM 404 CE1 TYR A 26 36.783 3.373 -3.084 1.00 0.00 C ATOM 405 CE2 TYR A 26 35.385 1.751 -1.945 1.00 0.00 C ATOM 406 CZ TYR A 26 36.137 2.131 -3.064 1.00 0.00 C ATOM 407 OH TYR A 26 36.243 1.282 -4.146 1.00 0.00 O ATOM 0 H TYR A 26 35.862 5.002 2.797 1.00 0.00 H new ATOM 0 HA TYR A 26 37.643 3.821 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 26 34.995 4.466 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.589 5.792 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.175 5.192 -2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.701 2.319 0.016 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.363 3.666 -3.947 1.00 0.00 H new ATOM 0 HE2 TYR A 26 34.886 0.793 -1.930 1.00 0.00 H new ATOM 0 HH TYR A 26 35.736 0.462 -3.969 1.00 0.00 H new ATOM 417 N PHE A 27 38.020 6.985 1.406 1.00 0.00 N ATOM 418 CA PHE A 27 38.835 8.174 1.062 1.00 0.00 C ATOM 419 C PHE A 27 40.215 8.030 1.701 1.00 0.00 C ATOM 420 O PHE A 27 41.216 8.470 1.172 1.00 0.00 O ATOM 421 CB PHE A 27 38.138 9.412 1.630 1.00 0.00 C ATOM 422 CG PHE A 27 37.810 10.366 0.508 1.00 0.00 C ATOM 423 CD1 PHE A 27 38.829 11.107 -0.102 1.00 0.00 C ATOM 424 CD2 PHE A 27 36.486 10.509 0.077 1.00 0.00 C ATOM 425 CE1 PHE A 27 38.524 11.991 -1.143 1.00 0.00 C ATOM 426 CE2 PHE A 27 36.181 11.394 -0.964 1.00 0.00 C ATOM 427 CZ PHE A 27 37.200 12.135 -1.574 1.00 0.00 C ATOM 0 H PHE A 27 37.489 7.069 2.273 1.00 0.00 H new ATOM 0 HA PHE A 27 38.943 8.267 -0.019 1.00 0.00 H new ATOM 0 HB2 PHE A 27 37.226 9.121 2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 27 38.782 9.901 2.361 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.850 10.996 0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 27 35.700 9.937 0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 27 39.310 12.562 -1.614 1.00 0.00 H new ATOM 0 HE2 PHE A 27 35.159 11.505 -1.296 1.00 0.00 H new ATOM 0 HZ PHE A 27 36.965 12.818 -2.377 1.00 0.00 H new ATOM 437 N ALA A 28 40.255 7.420 2.849 1.00 0.00 N ATOM 438 CA ALA A 28 41.541 7.234 3.575 1.00 0.00 C ATOM 439 C ALA A 28 42.422 6.201 2.863 1.00 0.00 C ATOM 440 O ALA A 28 43.513 6.499 2.430 1.00 0.00 O ATOM 441 CB ALA A 28 41.231 6.737 4.989 1.00 0.00 C ATOM 0 H ALA A 28 39.438 7.036 3.324 1.00 0.00 H new ATOM 0 HA ALA A 28 42.076 8.183 3.606 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.162 6.595 5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 28 40.614 7.472 5.506 1.00 0.00 H new ATOM 0 HB3 ALA A 28 40.695 5.790 4.932 1.00 0.00 H new ATOM 447 N ALA A 29 41.963 4.984 2.770 1.00 0.00 N ATOM 448 CA ALA A 29 42.772 3.905 2.121 1.00 0.00 C ATOM 449 C ALA A 29 42.987 4.182 0.632 1.00 0.00 C ATOM 450 O ALA A 29 44.084 4.088 0.121 1.00 0.00 O ATOM 451 CB ALA A 29 42.018 2.587 2.256 1.00 0.00 C ATOM 0 H ALA A 29 41.052 4.684 3.119 1.00 0.00 H new ATOM 0 HA ALA A 29 43.745 3.864 2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 29 42.594 1.789 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 29 41.872 2.358 3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 29 41.048 2.671 1.765 1.00 0.00 H new ATOM 457 N LEU A 30 41.941 4.480 -0.072 1.00 0.00 N ATOM 458 CA LEU A 30 42.067 4.723 -1.539 1.00 0.00 C ATOM 459 C LEU A 30 43.285 5.603 -1.846 1.00 0.00 C ATOM 460 O LEU A 30 43.791 5.597 -2.951 1.00 0.00 O ATOM 461 CB LEU A 30 40.795 5.404 -2.057 1.00 0.00 C ATOM 462 CG LEU A 30 40.826 5.493 -3.590 1.00 0.00 C ATOM 463 CD1 LEU A 30 41.718 6.659 -4.019 1.00 0.00 C ATOM 464 CD2 LEU A 30 41.374 4.188 -4.180 1.00 0.00 C ATOM 0 H LEU A 30 40.996 4.568 0.301 1.00 0.00 H new ATOM 0 HA LEU A 30 42.202 3.763 -2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 30 39.917 4.843 -1.736 1.00 0.00 H new ATOM 0 HB3 LEU A 30 40.709 6.403 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 30 39.812 5.654 -3.957 1.00 0.00 H new ATOM 0 HD11 LEU A 30 41.739 6.720 -5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 30 41.323 7.589 -3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.730 6.500 -3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 30 41.392 4.260 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 30 42.385 4.018 -3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.734 3.357 -3.882 1.00 0.00 H new ATOM 476 N SER A 31 43.768 6.363 -0.899 1.00 0.00 N ATOM 477 CA SER A 31 44.948 7.227 -1.198 1.00 0.00 C ATOM 478 C SER A 31 46.252 6.420 -1.084 1.00 0.00 C ATOM 479 O SER A 31 46.944 6.245 -2.068 1.00 0.00 O ATOM 480 CB SER A 31 44.976 8.437 -0.261 1.00 0.00 C ATOM 481 OG SER A 31 44.844 9.626 -1.029 1.00 0.00 O ATOM 0 H SER A 31 43.405 6.424 0.052 1.00 0.00 H new ATOM 0 HA SER A 31 44.860 7.589 -2.222 1.00 0.00 H new ATOM 0 HB2 SER A 31 44.167 8.368 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 31 45.909 8.455 0.302 1.00 0.00 H new ATOM 0 HG SER A 31 44.860 10.404 -0.433 1.00 0.00 H new ATOM 487 N PRO A 32 46.559 5.949 0.100 1.00 0.00 N ATOM 488 CA PRO A 32 47.776 5.140 0.431 1.00 0.00 C ATOM 489 C PRO A 32 47.470 3.647 0.284 1.00 0.00 C ATOM 490 O PRO A 32 48.148 2.805 0.840 1.00 0.00 O ATOM 491 CB PRO A 32 48.094 5.479 1.881 1.00 0.00 C ATOM 492 CG PRO A 32 46.794 5.946 2.508 1.00 0.00 C ATOM 493 CD PRO A 32 45.781 6.107 1.372 1.00 0.00 C ATOM 0 HA PRO A 32 48.613 5.362 -0.231 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.487 4.608 2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 32 48.855 6.257 1.940 1.00 0.00 H new ATOM 0 HG2 PRO A 32 46.438 5.223 3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.937 6.890 3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 32 44.993 5.358 1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 32 45.298 7.083 1.415 1.00 0.00 H new ATOM 501 N ALA A 33 46.450 3.312 -0.460 1.00 0.00 N ATOM 502 CA ALA A 33 46.098 1.875 -0.643 1.00 0.00 C ATOM 503 C ALA A 33 47.115 1.214 -1.574 1.00 0.00 C ATOM 504 O ALA A 33 47.594 0.128 -1.313 1.00 0.00 O ATOM 505 CB ALA A 33 44.703 1.767 -1.260 1.00 0.00 C ATOM 0 H ALA A 33 45.845 3.972 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 33 46.110 1.374 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 44.445 0.717 -1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.975 2.238 -0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 33 44.693 2.269 -2.227 1.00 0.00 H new