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 -66:sc= -0.996! USER MOD Single : A 17 GLN : amide:sc= -0.448 K(o=-0.45,f=-3.6!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -120:sc= -0.732! USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 22.156 -7.057 3.881 1.00 0.00 N ATOM 226 CA SER A 15 23.167 -7.549 4.856 1.00 0.00 C ATOM 227 C SER A 15 23.667 -6.361 5.682 1.00 0.00 C ATOM 228 O SER A 15 24.657 -5.747 5.345 1.00 0.00 O ATOM 229 CB SER A 15 24.338 -8.179 4.100 1.00 0.00 C ATOM 230 OG SER A 15 25.523 -8.052 4.875 1.00 0.00 O ATOM 0 HA SER A 15 22.723 -8.297 5.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 24.132 -9.230 3.899 1.00 0.00 H new ATOM 0 HB3 SER A 15 24.467 -7.690 3.135 1.00 0.00 H new ATOM 0 HG SER A 15 25.760 -7.105 4.958 1.00 0.00 H new ATOM 236 N PRO A 16 22.951 -6.069 6.734 1.00 0.00 N ATOM 237 CA PRO A 16 23.214 -4.950 7.695 1.00 0.00 C ATOM 238 C PRO A 16 24.179 -5.411 8.784 1.00 0.00 C ATOM 239 O PRO A 16 25.261 -4.880 8.937 1.00 0.00 O ATOM 240 CB PRO A 16 21.862 -4.612 8.303 1.00 0.00 C ATOM 241 CG PRO A 16 21.008 -5.858 8.177 1.00 0.00 C ATOM 242 CD PRO A 16 21.722 -6.797 7.204 1.00 0.00 C ATOM 0 HA PRO A 16 23.665 -4.088 7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 16 21.969 -4.319 9.348 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.402 -3.772 7.782 1.00 0.00 H new ATOM 0 HG2 PRO A 16 20.878 -6.336 9.148 1.00 0.00 H new ATOM 0 HG3 PRO A 16 20.013 -5.607 7.810 1.00 0.00 H new ATOM 0 HD2 PRO A 16 21.989 -7.733 7.694 1.00 0.00 H new ATOM 0 HD3 PRO A 16 21.076 -7.050 6.364 1.00 0.00 H new ATOM 250 N GLN A 17 23.795 -6.398 9.541 1.00 0.00 N ATOM 251 CA GLN A 17 24.690 -6.899 10.620 1.00 0.00 C ATOM 252 C GLN A 17 26.034 -7.298 10.011 1.00 0.00 C ATOM 253 O GLN A 17 27.068 -7.213 10.645 1.00 0.00 O ATOM 254 CB GLN A 17 24.048 -8.121 11.284 1.00 0.00 C ATOM 255 CG GLN A 17 23.653 -7.775 12.720 1.00 0.00 C ATOM 256 CD GLN A 17 24.516 -8.578 13.695 1.00 0.00 C ATOM 257 OE1 GLN A 17 25.163 -9.532 13.309 1.00 0.00 O ATOM 258 NE2 GLN A 17 24.555 -8.231 14.953 1.00 0.00 N ATOM 0 H GLN A 17 22.900 -6.880 9.460 1.00 0.00 H new ATOM 0 HA GLN A 17 24.842 -6.118 11.365 1.00 0.00 H new ATOM 0 HB2 GLN A 17 23.170 -8.435 10.720 1.00 0.00 H new ATOM 0 HB3 GLN A 17 24.746 -8.959 11.280 1.00 0.00 H new ATOM 0 HG2 GLN A 17 23.783 -6.707 12.897 1.00 0.00 H new ATOM 0 HG3 GLN A 17 22.599 -7.999 12.882 1.00 0.00 H new ATOM 0 HE21 GLN A 17 24.013 -7.431 15.278 1.00 0.00 H new ATOM 0 HE22 GLN A 17 25.128 -8.760 15.610 1.00 0.00 H new ATOM 267 N VAL A 18 26.022 -7.745 8.786 1.00 0.00 N ATOM 268 CA VAL A 18 27.291 -8.170 8.131 1.00 0.00 C ATOM 269 C VAL A 18 27.951 -6.984 7.420 1.00 0.00 C ATOM 270 O VAL A 18 29.150 -6.833 7.458 1.00 0.00 O ATOM 271 CB VAL A 18 26.979 -9.286 7.128 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.093 -9.388 6.082 1.00 0.00 C ATOM 273 CG2 VAL A 18 26.863 -10.618 7.873 1.00 0.00 C ATOM 0 H VAL A 18 25.186 -7.835 8.209 1.00 0.00 H new ATOM 0 HA VAL A 18 27.986 -8.538 8.886 1.00 0.00 H new ATOM 0 HB VAL A 18 26.040 -9.057 6.625 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.858 -10.185 5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 18 28.177 -8.442 5.547 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.038 -9.610 6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 18 26.641 -11.414 7.162 1.00 0.00 H new ATOM 0 HG22 VAL A 18 27.804 -10.835 8.379 1.00 0.00 H new ATOM 0 HG23 VAL A 18 26.061 -10.555 8.609 1.00 0.00 H new ATOM 283 N LEU A 19 27.198 -6.144 6.770 1.00 0.00 N ATOM 284 CA LEU A 19 27.838 -4.987 6.079 1.00 0.00 C ATOM 285 C LEU A 19 28.615 -4.177 7.111 1.00 0.00 C ATOM 286 O LEU A 19 29.804 -3.956 6.982 1.00 0.00 O ATOM 287 CB LEU A 19 26.766 -4.099 5.444 1.00 0.00 C ATOM 288 CG LEU A 19 27.418 -2.836 4.879 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.239 -3.197 3.640 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.329 -1.833 4.493 1.00 0.00 C ATOM 0 H LEU A 19 26.183 -6.204 6.686 1.00 0.00 H new ATOM 0 HA LEU A 19 28.506 -5.349 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.252 -4.642 4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.014 -3.832 6.186 1.00 0.00 H new ATOM 0 HG LEU A 19 28.071 -2.395 5.632 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.704 -2.297 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.013 -3.914 3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.586 -3.637 2.886 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.791 -0.932 4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.678 -2.275 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.742 -1.577 5.375 1.00 0.00 H new ATOM 302 N ALA A 20 27.950 -3.740 8.141 1.00 0.00 N ATOM 303 CA ALA A 20 28.638 -2.951 9.196 1.00 0.00 C ATOM 304 C ALA A 20 29.828 -3.744 9.728 1.00 0.00 C ATOM 305 O ALA A 20 30.942 -3.278 9.725 1.00 0.00 O ATOM 306 CB ALA A 20 27.666 -2.684 10.344 1.00 0.00 C ATOM 0 H ALA A 20 26.954 -3.896 8.298 1.00 0.00 H new ATOM 0 HA ALA A 20 28.982 -2.006 8.775 1.00 0.00 H new ATOM 0 HB1 ALA A 20 28.169 -2.105 11.119 1.00 0.00 H new ATOM 0 HB2 ALA A 20 26.808 -2.124 9.972 1.00 0.00 H new ATOM 0 HB3 ALA A 20 27.327 -3.632 10.761 1.00 0.00 H new ATOM 312 N ALA A 21 29.596 -4.942 10.181 1.00 0.00 N ATOM 313 CA ALA A 21 30.711 -5.774 10.718 1.00 0.00 C ATOM 314 C ALA A 21 31.936 -5.637 9.816 1.00 0.00 C ATOM 315 O ALA A 21 33.032 -5.342 10.258 1.00 0.00 O ATOM 316 CB ALA A 21 30.262 -7.238 10.731 1.00 0.00 C ATOM 0 H ALA A 21 28.678 -5.385 10.203 1.00 0.00 H new ATOM 0 HA ALA A 21 30.966 -5.444 11.725 1.00 0.00 H new ATOM 0 HB1 ALA A 21 31.066 -7.862 11.121 1.00 0.00 H new ATOM 0 HB2 ALA A 21 29.381 -7.343 11.365 1.00 0.00 H new ATOM 0 HB3 ALA A 21 30.018 -7.553 9.716 1.00 0.00 H new ATOM 322 N VAL A 22 31.745 -5.862 8.556 1.00 0.00 N ATOM 323 CA VAL A 22 32.871 -5.773 7.583 1.00 0.00 C ATOM 324 C VAL A 22 33.651 -4.469 7.787 1.00 0.00 C ATOM 325 O VAL A 22 34.854 -4.476 7.960 1.00 0.00 O ATOM 326 CB VAL A 22 32.302 -5.824 6.155 1.00 0.00 C ATOM 327 CG1 VAL A 22 33.315 -5.242 5.163 1.00 0.00 C ATOM 328 CG2 VAL A 22 32.013 -7.280 5.784 1.00 0.00 C ATOM 0 H VAL A 22 30.844 -6.108 8.146 1.00 0.00 H new ATOM 0 HA VAL A 22 33.552 -6.610 7.741 1.00 0.00 H new ATOM 0 HB VAL A 22 31.385 -5.237 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 22 32.902 -5.283 4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.528 -4.206 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.237 -5.823 5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.609 -7.324 4.773 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.936 -7.858 5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.288 -7.696 6.483 1.00 0.00 H new ATOM 338 N ILE A 23 32.984 -3.351 7.744 1.00 0.00 N ATOM 339 CA ILE A 23 33.695 -2.050 7.907 1.00 0.00 C ATOM 340 C ILE A 23 34.326 -1.947 9.296 1.00 0.00 C ATOM 341 O ILE A 23 35.503 -1.699 9.417 1.00 0.00 O ATOM 342 CB ILE A 23 32.700 -0.908 7.706 1.00 0.00 C ATOM 343 CG1 ILE A 23 32.035 -1.059 6.336 1.00 0.00 C ATOM 344 CG2 ILE A 23 33.434 0.433 7.774 1.00 0.00 C ATOM 345 CD1 ILE A 23 33.109 -1.111 5.247 1.00 0.00 C ATOM 0 H ILE A 23 31.976 -3.280 7.603 1.00 0.00 H new ATOM 0 HA ILE A 23 34.490 -1.986 7.165 1.00 0.00 H new ATOM 0 HB ILE A 23 31.942 -0.941 8.489 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.433 -1.967 6.311 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.359 -0.223 6.155 1.00 0.00 H new ATOM 0 HG21 ILE A 23 32.722 1.245 7.630 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.912 0.537 8.748 1.00 0.00 H new ATOM 0 HG23 ILE A 23 34.192 0.473 6.992 1.00 0.00 H new ATOM 0 HD11 ILE A 23 32.634 -1.219 4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 23 33.692 -0.190 5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 23 33.767 -1.961 5.425 1.00 0.00 H new ATOM 357 N PHE A 24 33.552 -2.125 10.335 1.00 0.00 N ATOM 358 CA PHE A 24 34.094 -2.030 11.725 1.00 0.00 C ATOM 359 C PHE A 24 35.540 -2.519 11.747 1.00 0.00 C ATOM 360 O PHE A 24 36.377 -1.986 12.446 1.00 0.00 O ATOM 361 CB PHE A 24 33.241 -2.898 12.658 1.00 0.00 C ATOM 362 CG PHE A 24 32.889 -2.113 13.898 1.00 0.00 C ATOM 363 CD1 PHE A 24 31.958 -1.070 13.823 1.00 0.00 C ATOM 364 CD2 PHE A 24 33.492 -2.426 15.122 1.00 0.00 C ATOM 365 CE1 PHE A 24 31.629 -0.341 14.972 1.00 0.00 C ATOM 366 CE2 PHE A 24 33.164 -1.697 16.271 1.00 0.00 C ATOM 367 CZ PHE A 24 32.233 -0.654 16.196 1.00 0.00 C ATOM 0 H PHE A 24 32.555 -2.335 10.279 1.00 0.00 H new ATOM 0 HA PHE A 24 34.063 -0.993 12.060 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.333 -3.216 12.146 1.00 0.00 H new ATOM 0 HB3 PHE A 24 33.786 -3.802 12.930 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.494 -0.828 12.879 1.00 0.00 H new ATOM 0 HD2 PHE A 24 34.211 -3.230 15.180 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.910 0.462 14.914 1.00 0.00 H new ATOM 0 HE2 PHE A 24 33.629 -1.939 17.215 1.00 0.00 H new ATOM 0 HZ PHE A 24 31.981 -0.091 17.082 1.00 0.00 H new ATOM 377 N ILE A 25 35.844 -3.515 10.963 1.00 0.00 N ATOM 378 CA ILE A 25 37.246 -4.019 10.920 1.00 0.00 C ATOM 379 C ILE A 25 38.100 -3.051 10.098 1.00 0.00 C ATOM 380 O ILE A 25 39.107 -2.557 10.565 1.00 0.00 O ATOM 381 CB ILE A 25 37.280 -5.409 10.283 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.349 -6.348 11.056 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.707 -5.958 10.331 1.00 0.00 C ATOM 384 CD1 ILE A 25 36.007 -7.554 10.182 1.00 0.00 C ATOM 0 H ILE A 25 35.186 -4.000 10.353 1.00 0.00 H new ATOM 0 HA ILE A 25 37.641 -4.087 11.934 1.00 0.00 H new ATOM 0 HB ILE A 25 36.950 -5.340 9.246 1.00 0.00 H new ATOM 0 HG12 ILE A 25 36.829 -6.677 11.978 1.00 0.00 H new ATOM 0 HG13 ILE A 25 35.438 -5.822 11.341 1.00 0.00 H new ATOM 0 HG21 ILE A 25 38.731 -6.949 9.877 1.00 0.00 H new ATOM 0 HG22 ILE A 25 39.372 -5.291 9.782 1.00 0.00 H new ATOM 0 HG23 ILE A 25 39.036 -6.026 11.368 1.00 0.00 H new ATOM 0 HD11 ILE A 25 35.344 -8.224 10.730 1.00 0.00 H new ATOM 0 HD12 ILE A 25 35.510 -7.215 9.273 1.00 0.00 H new ATOM 0 HD13 ILE A 25 36.922 -8.084 9.919 1.00 0.00 H new ATOM 396 N TYR A 26 37.704 -2.751 8.886 1.00 0.00 N ATOM 397 CA TYR A 26 38.505 -1.792 8.074 1.00 0.00 C ATOM 398 C TYR A 26 38.592 -0.490 8.863 1.00 0.00 C ATOM 399 O TYR A 26 39.646 -0.089 9.318 1.00 0.00 O ATOM 400 CB TYR A 26 37.807 -1.547 6.734 1.00 0.00 C ATOM 401 CG TYR A 26 38.809 -1.669 5.613 1.00 0.00 C ATOM 402 CD1 TYR A 26 39.105 -2.926 5.071 1.00 0.00 C ATOM 403 CD2 TYR A 26 39.443 -0.525 5.113 1.00 0.00 C ATOM 404 CE1 TYR A 26 40.035 -3.039 4.030 1.00 0.00 C ATOM 405 CE2 TYR A 26 40.372 -0.637 4.072 1.00 0.00 C ATOM 406 CZ TYR A 26 40.668 -1.894 3.530 1.00 0.00 C ATOM 407 OH TYR A 26 41.584 -2.003 2.504 1.00 0.00 O ATOM 0 H TYR A 26 36.871 -3.124 8.431 1.00 0.00 H new ATOM 0 HA TYR A 26 39.502 -2.186 7.875 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.001 -2.267 6.595 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.354 -0.556 6.724 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.616 -3.809 5.456 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.215 0.444 5.531 1.00 0.00 H new ATOM 0 HE1 TYR A 26 40.264 -4.009 3.613 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.860 0.246 3.687 1.00 0.00 H new ATOM 0 HH TYR A 26 41.928 -1.114 2.277 1.00 0.00 H new ATOM 417 N PHE A 27 37.471 0.144 9.057 1.00 0.00 N ATOM 418 CA PHE A 27 37.423 1.401 9.852 1.00 0.00 C ATOM 419 C PHE A 27 38.365 1.276 11.049 1.00 0.00 C ATOM 420 O PHE A 27 38.886 2.247 11.554 1.00 0.00 O ATOM 421 CB PHE A 27 36.001 1.572 10.380 1.00 0.00 C ATOM 422 CG PHE A 27 35.492 2.956 10.055 1.00 0.00 C ATOM 423 CD1 PHE A 27 35.447 3.395 8.726 1.00 0.00 C ATOM 424 CD2 PHE A 27 35.061 3.799 11.085 1.00 0.00 C ATOM 425 CE1 PHE A 27 34.971 4.678 8.429 1.00 0.00 C ATOM 426 CE2 PHE A 27 34.585 5.081 10.789 1.00 0.00 C ATOM 427 CZ PHE A 27 34.540 5.521 9.461 1.00 0.00 C ATOM 0 H PHE A 27 36.569 -0.162 8.691 1.00 0.00 H new ATOM 0 HA PHE A 27 37.717 2.249 9.233 1.00 0.00 H new ATOM 0 HB2 PHE A 27 35.347 0.822 9.936 1.00 0.00 H new ATOM 0 HB3 PHE A 27 35.983 1.413 11.458 1.00 0.00 H new ATOM 0 HD1 PHE A 27 35.779 2.744 7.931 1.00 0.00 H new ATOM 0 HD2 PHE A 27 35.096 3.460 12.110 1.00 0.00 H new ATOM 0 HE1 PHE A 27 34.936 5.017 7.404 1.00 0.00 H new ATOM 0 HE2 PHE A 27 34.252 5.731 11.585 1.00 0.00 H new ATOM 0 HZ PHE A 27 34.173 6.511 9.232 1.00 0.00 H new ATOM 437 N ALA A 28 38.553 0.081 11.522 1.00 0.00 N ATOM 438 CA ALA A 28 39.430 -0.139 12.704 1.00 0.00 C ATOM 439 C ALA A 28 40.881 0.254 12.399 1.00 0.00 C ATOM 440 O ALA A 28 41.446 1.116 13.041 1.00 0.00 O ATOM 441 CB ALA A 28 39.384 -1.624 13.083 1.00 0.00 C ATOM 0 H ALA A 28 38.132 -0.765 11.137 1.00 0.00 H new ATOM 0 HA ALA A 28 39.071 0.482 13.525 1.00 0.00 H new ATOM 0 HB1 ALA A 28 40.023 -1.799 13.949 1.00 0.00 H new ATOM 0 HB2 ALA A 28 38.359 -1.906 13.326 1.00 0.00 H new ATOM 0 HB3 ALA A 28 39.737 -2.225 12.245 1.00 0.00 H new ATOM 447 N ALA A 29 41.502 -0.405 11.460 1.00 0.00 N ATOM 448 CA ALA A 29 42.935 -0.106 11.156 1.00 0.00 C ATOM 449 C ALA A 29 43.104 0.956 10.058 1.00 0.00 C ATOM 450 O ALA A 29 43.622 2.028 10.297 1.00 0.00 O ATOM 451 CB ALA A 29 43.625 -1.392 10.702 1.00 0.00 C ATOM 0 H ALA A 29 41.082 -1.138 10.889 1.00 0.00 H new ATOM 0 HA ALA A 29 43.383 0.289 12.068 1.00 0.00 H new ATOM 0 HB1 ALA A 29 44.671 -1.184 10.478 1.00 0.00 H new ATOM 0 HB2 ALA A 29 43.565 -2.137 11.496 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.131 -1.774 9.808 1.00 0.00 H new ATOM 457 N LEU A 30 42.720 0.646 8.848 1.00 0.00 N ATOM 458 CA LEU A 30 42.910 1.609 7.720 1.00 0.00 C ATOM 459 C LEU A 30 41.683 2.496 7.562 1.00 0.00 C ATOM 460 O LEU A 30 41.283 2.833 6.465 1.00 0.00 O ATOM 461 CB LEU A 30 43.141 0.834 6.417 1.00 0.00 C ATOM 462 CG LEU A 30 43.761 -0.531 6.727 1.00 0.00 C ATOM 463 CD1 LEU A 30 42.665 -1.599 6.746 1.00 0.00 C ATOM 464 CD2 LEU A 30 44.790 -0.877 5.650 1.00 0.00 C ATOM 0 H LEU A 30 42.280 -0.237 8.590 1.00 0.00 H new ATOM 0 HA LEU A 30 43.775 2.235 7.940 1.00 0.00 H new ATOM 0 HB2 LEU A 30 42.196 0.703 5.889 1.00 0.00 H new ATOM 0 HB3 LEU A 30 43.799 1.401 5.758 1.00 0.00 H new ATOM 0 HG LEU A 30 44.249 -0.496 7.701 1.00 0.00 H new ATOM 0 HD11 LEU A 30 43.107 -2.570 6.967 1.00 0.00 H new ATOM 0 HD12 LEU A 30 41.930 -1.352 7.512 1.00 0.00 H new ATOM 0 HD13 LEU A 30 42.176 -1.636 5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 30 45.233 -1.849 5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 30 44.300 -0.912 4.677 1.00 0.00 H new ATOM 0 HD23 LEU A 30 45.571 -0.117 5.636 1.00 0.00 H new ATOM 476 N SER A 31 41.075 2.871 8.642 1.00 0.00 N ATOM 477 CA SER A 31 39.863 3.731 8.545 1.00 0.00 C ATOM 478 C SER A 31 40.099 4.906 7.574 1.00 0.00 C ATOM 479 O SER A 31 39.411 5.017 6.579 1.00 0.00 O ATOM 480 CB SER A 31 39.476 4.260 9.928 1.00 0.00 C ATOM 481 OG SER A 31 40.414 3.797 10.893 1.00 0.00 O ATOM 0 H SER A 31 41.360 2.623 9.589 1.00 0.00 H new ATOM 0 HA SER A 31 39.045 3.124 8.156 1.00 0.00 H new ATOM 0 HB2 SER A 31 39.455 5.350 9.919 1.00 0.00 H new ATOM 0 HB3 SER A 31 38.473 3.924 10.190 1.00 0.00 H new ATOM 0 HG SER A 31 39.951 3.257 11.567 1.00 0.00 H new ATOM 487 N PRO A 32 41.038 5.768 7.896 1.00 0.00 N ATOM 488 CA PRO A 32 41.417 7.000 7.126 1.00 0.00 C ATOM 489 C PRO A 32 42.654 6.754 6.253 1.00 0.00 C ATOM 490 O PRO A 32 43.123 7.640 5.566 1.00 0.00 O ATOM 491 CB PRO A 32 41.758 8.017 8.207 1.00 0.00 C ATOM 492 CG PRO A 32 42.171 7.212 9.433 1.00 0.00 C ATOM 493 CD PRO A 32 41.939 5.739 9.088 1.00 0.00 C ATOM 0 HA PRO A 32 40.619 7.321 6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 32 42.565 8.674 7.883 1.00 0.00 H new ATOM 0 HB3 PRO A 32 40.900 8.652 8.429 1.00 0.00 H new ATOM 0 HG2 PRO A 32 43.217 7.392 9.680 1.00 0.00 H new ATOM 0 HG3 PRO A 32 41.583 7.503 10.304 1.00 0.00 H new ATOM 0 HD2 PRO A 32 42.877 5.232 8.863 1.00 0.00 H new ATOM 0 HD3 PRO A 32 41.479 5.205 9.919 1.00 0.00 H new ATOM 501 N ALA A 33 43.202 5.573 6.291 1.00 0.00 N ATOM 502 CA ALA A 33 44.423 5.290 5.482 1.00 0.00 C ATOM 503 C ALA A 33 44.117 5.412 3.987 1.00 0.00 C ATOM 504 O ALA A 33 44.727 6.188 3.279 1.00 0.00 O ATOM 505 CB ALA A 33 44.905 3.869 5.781 1.00 0.00 C ATOM 0 H ALA A 33 42.859 4.790 6.847 1.00 0.00 H new ATOM 0 HA ALA A 33 45.195 6.014 5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 33 45.797 3.656 5.193 1.00 0.00 H new ATOM 0 HB2 ALA A 33 45.140 3.780 6.842 1.00 0.00 H new ATOM 0 HB3 ALA A 33 44.121 3.157 5.522 1.00 0.00 H new