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= -0.0753 K(o=-0.075,f=-1.8) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 87:sc= 0.785 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 25.067 -5.151 7.014 1.00 0.00 N ATOM 226 CA SER A 15 24.347 -4.060 6.295 1.00 0.00 C ATOM 227 C SER A 15 24.927 -2.697 6.691 1.00 0.00 C ATOM 228 O SER A 15 25.170 -1.861 5.843 1.00 0.00 O ATOM 229 CB SER A 15 22.864 -4.104 6.664 1.00 0.00 C ATOM 230 OG SER A 15 22.132 -4.690 5.596 1.00 0.00 O ATOM 0 HA SER A 15 24.466 -4.201 5.221 1.00 0.00 H new ATOM 0 HB2 SER A 15 22.722 -4.681 7.578 1.00 0.00 H new ATOM 0 HB3 SER A 15 22.497 -3.097 6.863 1.00 0.00 H new ATOM 0 HG SER A 15 21.181 -4.721 5.830 1.00 0.00 H new ATOM 236 N PRO A 16 25.126 -2.512 7.971 1.00 0.00 N ATOM 237 CA PRO A 16 25.678 -1.264 8.598 1.00 0.00 C ATOM 238 C PRO A 16 27.204 -1.267 8.510 1.00 0.00 C ATOM 239 O PRO A 16 27.836 -0.229 8.488 1.00 0.00 O ATOM 240 CB PRO A 16 25.227 -1.295 10.049 1.00 0.00 C ATOM 241 CG PRO A 16 24.971 -2.746 10.390 1.00 0.00 C ATOM 242 CD PRO A 16 24.849 -3.505 9.068 1.00 0.00 C ATOM 0 HA PRO A 16 25.326 -0.365 8.093 1.00 0.00 H new ATOM 0 HB2 PRO A 16 25.991 -0.872 10.702 1.00 0.00 H new ATOM 0 HB3 PRO A 16 24.325 -0.699 10.187 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.785 -3.149 10.992 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.059 -2.848 10.978 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.558 -4.332 9.030 1.00 0.00 H new ATOM 0 HD3 PRO A 16 23.853 -3.934 8.959 1.00 0.00 H new ATOM 250 N GLN A 17 27.801 -2.424 8.454 1.00 0.00 N ATOM 251 CA GLN A 17 29.285 -2.490 8.361 1.00 0.00 C ATOM 252 C GLN A 17 29.714 -2.130 6.938 1.00 0.00 C ATOM 253 O GLN A 17 30.839 -1.739 6.696 1.00 0.00 O ATOM 254 CB GLN A 17 29.754 -3.908 8.694 1.00 0.00 C ATOM 255 CG GLN A 17 31.125 -3.844 9.368 1.00 0.00 C ATOM 256 CD GLN A 17 32.182 -4.440 8.436 1.00 0.00 C ATOM 257 OE1 GLN A 17 32.098 -4.295 7.233 1.00 0.00 O ATOM 258 NE2 GLN A 17 33.180 -5.108 8.945 1.00 0.00 N ATOM 0 H GLN A 17 27.326 -3.326 8.469 1.00 0.00 H new ATOM 0 HA GLN A 17 29.730 -1.788 9.067 1.00 0.00 H new ATOM 0 HB2 GLN A 17 29.035 -4.395 9.353 1.00 0.00 H new ATOM 0 HB3 GLN A 17 29.811 -4.507 7.785 1.00 0.00 H new ATOM 0 HG2 GLN A 17 31.377 -2.811 9.606 1.00 0.00 H new ATOM 0 HG3 GLN A 17 31.105 -4.393 10.310 1.00 0.00 H new ATOM 0 HE21 GLN A 17 33.250 -5.229 9.955 1.00 0.00 H new ATOM 0 HE22 GLN A 17 33.890 -5.509 8.333 1.00 0.00 H new ATOM 267 N VAL A 18 28.821 -2.255 5.994 1.00 0.00 N ATOM 268 CA VAL A 18 29.169 -1.919 4.585 1.00 0.00 C ATOM 269 C VAL A 18 28.894 -0.438 4.334 1.00 0.00 C ATOM 270 O VAL A 18 29.712 0.264 3.780 1.00 0.00 O ATOM 271 CB VAL A 18 28.323 -2.766 3.639 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.609 -2.360 2.192 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.668 -4.246 3.831 1.00 0.00 C ATOM 0 H VAL A 18 27.864 -2.576 6.139 1.00 0.00 H new ATOM 0 HA VAL A 18 30.225 -2.125 4.409 1.00 0.00 H new ATOM 0 HB VAL A 18 27.267 -2.607 3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 18 28.004 -2.966 1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 18 28.362 -1.307 2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.665 -2.517 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 28.064 -4.851 3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.724 -4.405 3.614 1.00 0.00 H new ATOM 0 HG23 VAL A 18 28.462 -4.537 4.861 1.00 0.00 H new ATOM 283 N LEU A 19 27.755 0.052 4.744 1.00 0.00 N ATOM 284 CA LEU A 19 27.457 1.496 4.529 1.00 0.00 C ATOM 285 C LEU A 19 28.597 2.319 5.126 1.00 0.00 C ATOM 286 O LEU A 19 29.148 3.192 4.487 1.00 0.00 O ATOM 287 CB LEU A 19 26.138 1.860 5.217 1.00 0.00 C ATOM 288 CG LEU A 19 25.331 2.794 4.315 1.00 0.00 C ATOM 289 CD1 LEU A 19 23.963 2.172 4.027 1.00 0.00 C ATOM 290 CD2 LEU A 19 25.140 4.141 5.018 1.00 0.00 C ATOM 0 H LEU A 19 27.024 -0.481 5.215 1.00 0.00 H new ATOM 0 HA LEU A 19 27.365 1.705 3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 19 25.565 0.957 5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.336 2.343 6.174 1.00 0.00 H new ATOM 0 HG LEU A 19 25.866 2.944 3.377 1.00 0.00 H new ATOM 0 HD11 LEU A 19 23.388 2.839 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.097 1.213 3.527 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.427 2.021 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.565 4.808 4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.605 3.989 5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.114 4.586 5.223 1.00 0.00 H new ATOM 302 N ALA A 20 28.968 2.031 6.344 1.00 0.00 N ATOM 303 CA ALA A 20 30.088 2.779 6.976 1.00 0.00 C ATOM 304 C ALA A 20 31.319 2.654 6.085 1.00 0.00 C ATOM 305 O ALA A 20 31.921 3.631 5.694 1.00 0.00 O ATOM 306 CB ALA A 20 30.397 2.170 8.342 1.00 0.00 C ATOM 0 H ALA A 20 28.543 1.310 6.927 1.00 0.00 H new ATOM 0 HA ALA A 20 29.814 3.827 7.098 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.217 2.717 8.807 1.00 0.00 H new ATOM 0 HB2 ALA A 20 29.513 2.233 8.977 1.00 0.00 H new ATOM 0 HB3 ALA A 20 30.681 1.125 8.219 1.00 0.00 H new ATOM 312 N ALA A 21 31.684 1.446 5.760 1.00 0.00 N ATOM 313 CA ALA A 21 32.868 1.215 4.886 1.00 0.00 C ATOM 314 C ALA A 21 32.876 2.246 3.761 1.00 0.00 C ATOM 315 O ALA A 21 33.854 2.928 3.520 1.00 0.00 O ATOM 316 CB ALA A 21 32.760 -0.186 4.281 1.00 0.00 C ATOM 0 H ALA A 21 31.207 0.598 6.066 1.00 0.00 H new ATOM 0 HA ALA A 21 33.785 1.306 5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.620 -0.372 3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.738 -0.927 5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 21 31.845 -0.259 3.694 1.00 0.00 H new ATOM 322 N VAL A 22 31.781 2.348 3.074 1.00 0.00 N ATOM 323 CA VAL A 22 31.673 3.317 1.947 1.00 0.00 C ATOM 324 C VAL A 22 32.195 4.692 2.386 1.00 0.00 C ATOM 325 O VAL A 22 32.994 5.307 1.707 1.00 0.00 O ATOM 326 CB VAL A 22 30.201 3.420 1.521 1.00 0.00 C ATOM 327 CG1 VAL A 22 29.968 4.718 0.742 1.00 0.00 C ATOM 328 CG2 VAL A 22 29.851 2.228 0.626 1.00 0.00 C ATOM 0 H VAL A 22 30.941 1.795 3.244 1.00 0.00 H new ATOM 0 HA VAL A 22 32.274 2.973 1.105 1.00 0.00 H new ATOM 0 HB VAL A 22 29.571 3.418 2.411 1.00 0.00 H new ATOM 0 HG11 VAL A 22 28.921 4.781 0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.218 5.571 1.373 1.00 0.00 H new ATOM 0 HG13 VAL A 22 30.599 4.727 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.807 2.296 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.489 2.237 -0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.008 1.301 1.177 1.00 0.00 H new ATOM 338 N ILE A 23 31.745 5.185 3.507 1.00 0.00 N ATOM 339 CA ILE A 23 32.210 6.524 3.972 1.00 0.00 C ATOM 340 C ILE A 23 33.694 6.467 4.345 1.00 0.00 C ATOM 341 O ILE A 23 34.407 7.437 4.207 1.00 0.00 O ATOM 342 CB ILE A 23 31.385 6.953 5.190 1.00 0.00 C ATOM 343 CG1 ILE A 23 29.990 7.386 4.731 1.00 0.00 C ATOM 344 CG2 ILE A 23 32.070 8.124 5.896 1.00 0.00 C ATOM 345 CD1 ILE A 23 28.934 6.519 5.419 1.00 0.00 C ATOM 0 H ILE A 23 31.076 4.720 4.121 1.00 0.00 H new ATOM 0 HA ILE A 23 32.078 7.248 3.168 1.00 0.00 H new ATOM 0 HB ILE A 23 31.303 6.114 5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 23 29.826 8.436 4.972 1.00 0.00 H new ATOM 0 HG13 ILE A 23 29.906 7.290 3.649 1.00 0.00 H new ATOM 0 HG21 ILE A 23 31.478 8.424 6.761 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.064 7.820 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 23 32.157 8.964 5.207 1.00 0.00 H new ATOM 0 HD11 ILE A 23 27.941 6.827 5.092 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.094 5.473 5.156 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.013 6.638 6.500 1.00 0.00 H new ATOM 357 N PHE A 24 34.168 5.348 4.813 1.00 0.00 N ATOM 358 CA PHE A 24 35.609 5.252 5.183 1.00 0.00 C ATOM 359 C PHE A 24 36.456 5.738 4.011 1.00 0.00 C ATOM 360 O PHE A 24 37.448 6.414 4.189 1.00 0.00 O ATOM 361 CB PHE A 24 35.960 3.797 5.495 1.00 0.00 C ATOM 362 CG PHE A 24 37.012 3.742 6.578 1.00 0.00 C ATOM 363 CD1 PHE A 24 37.878 4.825 6.774 1.00 0.00 C ATOM 364 CD2 PHE A 24 37.121 2.603 7.386 1.00 0.00 C ATOM 365 CE1 PHE A 24 38.853 4.768 7.777 1.00 0.00 C ATOM 366 CE2 PHE A 24 38.096 2.547 8.389 1.00 0.00 C ATOM 367 CZ PHE A 24 38.961 3.629 8.585 1.00 0.00 C ATOM 0 H PHE A 24 33.623 4.497 4.956 1.00 0.00 H new ATOM 0 HA PHE A 24 35.806 5.867 6.061 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.068 3.259 5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.325 3.301 4.596 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.794 5.704 6.152 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.453 1.768 7.235 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.522 5.602 7.928 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.180 1.669 9.012 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.712 3.586 9.360 1.00 0.00 H new ATOM 377 N ILE A 25 36.070 5.405 2.810 1.00 0.00 N ATOM 378 CA ILE A 25 36.854 5.859 1.627 1.00 0.00 C ATOM 379 C ILE A 25 36.623 7.357 1.423 1.00 0.00 C ATOM 380 O ILE A 25 37.550 8.111 1.208 1.00 0.00 O ATOM 381 CB ILE A 25 36.403 5.091 0.383 1.00 0.00 C ATOM 382 CG1 ILE A 25 36.358 3.594 0.700 1.00 0.00 C ATOM 383 CG2 ILE A 25 37.394 5.339 -0.756 1.00 0.00 C ATOM 384 CD1 ILE A 25 37.736 3.130 1.178 1.00 0.00 C ATOM 0 H ILE A 25 35.248 4.840 2.597 1.00 0.00 H new ATOM 0 HA ILE A 25 37.915 5.670 1.793 1.00 0.00 H new ATOM 0 HB ILE A 25 35.412 5.432 0.084 1.00 0.00 H new ATOM 0 HG12 ILE A 25 35.610 3.397 1.468 1.00 0.00 H new ATOM 0 HG13 ILE A 25 36.061 3.033 -0.186 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.073 4.792 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 25 37.431 6.405 -0.981 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.385 4.997 -0.457 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.703 2.064 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.473 3.313 0.396 1.00 0.00 H new ATOM 0 HD13 ILE A 25 38.015 3.682 2.075 1.00 0.00 H new ATOM 396 N TYR A 26 35.395 7.802 1.506 1.00 0.00 N ATOM 397 CA TYR A 26 35.127 9.259 1.335 1.00 0.00 C ATOM 398 C TYR A 26 35.925 10.022 2.391 1.00 0.00 C ATOM 399 O TYR A 26 36.192 11.200 2.265 1.00 0.00 O ATOM 400 CB TYR A 26 33.633 9.531 1.529 1.00 0.00 C ATOM 401 CG TYR A 26 33.395 11.021 1.603 1.00 0.00 C ATOM 402 CD1 TYR A 26 33.641 11.711 2.796 1.00 0.00 C ATOM 403 CD2 TYR A 26 32.928 11.712 0.478 1.00 0.00 C ATOM 404 CE1 TYR A 26 33.420 13.092 2.865 1.00 0.00 C ATOM 405 CE2 TYR A 26 32.707 13.093 0.547 1.00 0.00 C ATOM 406 CZ TYR A 26 32.953 13.783 1.740 1.00 0.00 C ATOM 407 OH TYR A 26 32.736 15.145 1.808 1.00 0.00 O ATOM 0 H TYR A 26 34.574 7.224 1.683 1.00 0.00 H new ATOM 0 HA TYR A 26 35.420 9.580 0.336 1.00 0.00 H new ATOM 0 HB2 TYR A 26 33.065 9.102 0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 26 33.281 9.050 2.442 1.00 0.00 H new ATOM 0 HD1 TYR A 26 34.001 11.178 3.663 1.00 0.00 H new ATOM 0 HD2 TYR A 26 32.738 11.180 -0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 26 33.610 13.624 3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 26 32.347 13.626 -0.320 1.00 0.00 H new ATOM 0 HH TYR A 26 32.414 15.469 0.941 1.00 0.00 H new ATOM 417 N PHE A 27 36.306 9.339 3.433 1.00 0.00 N ATOM 418 CA PHE A 27 37.089 9.975 4.520 1.00 0.00 C ATOM 419 C PHE A 27 38.578 9.820 4.221 1.00 0.00 C ATOM 420 O PHE A 27 39.395 10.637 4.595 1.00 0.00 O ATOM 421 CB PHE A 27 36.768 9.257 5.830 1.00 0.00 C ATOM 422 CG PHE A 27 36.095 10.216 6.782 1.00 0.00 C ATOM 423 CD1 PHE A 27 36.782 11.346 7.240 1.00 0.00 C ATOM 424 CD2 PHE A 27 34.781 9.976 7.204 1.00 0.00 C ATOM 425 CE1 PHE A 27 36.157 12.237 8.121 1.00 0.00 C ATOM 426 CE2 PHE A 27 34.156 10.867 8.085 1.00 0.00 C ATOM 427 CZ PHE A 27 34.844 11.997 8.544 1.00 0.00 C ATOM 0 H PHE A 27 36.103 8.350 3.577 1.00 0.00 H new ATOM 0 HA PHE A 27 36.838 11.033 4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 27 36.118 8.403 5.638 1.00 0.00 H new ATOM 0 HB3 PHE A 27 37.683 8.868 6.277 1.00 0.00 H new ATOM 0 HD1 PHE A 27 37.795 11.531 6.914 1.00 0.00 H new ATOM 0 HD2 PHE A 27 34.250 9.104 6.850 1.00 0.00 H new ATOM 0 HE1 PHE A 27 36.687 13.109 8.474 1.00 0.00 H new ATOM 0 HE2 PHE A 27 33.143 10.683 8.411 1.00 0.00 H new ATOM 0 HZ PHE A 27 34.362 12.683 9.224 1.00 0.00 H new ATOM 437 N ALA A 28 38.926 8.753 3.565 1.00 0.00 N ATOM 438 CA ALA A 28 40.355 8.486 3.242 1.00 0.00 C ATOM 439 C ALA A 28 40.818 9.350 2.064 1.00 0.00 C ATOM 440 O ALA A 28 41.605 10.262 2.220 1.00 0.00 O ATOM 441 CB ALA A 28 40.506 7.010 2.868 1.00 0.00 C ATOM 0 H ALA A 28 38.273 8.043 3.233 1.00 0.00 H new ATOM 0 HA ALA A 28 40.966 8.728 4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 28 41.549 6.800 2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 28 40.194 6.388 3.707 1.00 0.00 H new ATOM 0 HB3 ALA A 28 39.883 6.789 2.001 1.00 0.00 H new ATOM 447 N ALA A 29 40.355 9.047 0.884 1.00 0.00 N ATOM 448 CA ALA A 29 40.785 9.820 -0.320 1.00 0.00 C ATOM 449 C ALA A 29 40.062 11.164 -0.395 1.00 0.00 C ATOM 450 O ALA A 29 40.670 12.199 -0.579 1.00 0.00 O ATOM 451 CB ALA A 29 40.443 9.013 -1.569 1.00 0.00 C ATOM 0 H ALA A 29 39.693 8.293 0.698 1.00 0.00 H new ATOM 0 HA ALA A 29 41.858 10.002 -0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 29 40.752 9.567 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.965 8.056 -1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 29 39.368 8.839 -1.606 1.00 0.00 H new ATOM 457 N LEU A 30 38.768 11.150 -0.283 1.00 0.00 N ATOM 458 CA LEU A 30 37.985 12.420 -0.378 1.00 0.00 C ATOM 459 C LEU A 30 38.076 13.229 0.925 1.00 0.00 C ATOM 460 O LEU A 30 37.261 14.096 1.173 1.00 0.00 O ATOM 461 CB LEU A 30 36.517 12.089 -0.654 1.00 0.00 C ATOM 462 CG LEU A 30 36.241 12.172 -2.156 1.00 0.00 C ATOM 463 CD1 LEU A 30 35.308 11.031 -2.566 1.00 0.00 C ATOM 464 CD2 LEU A 30 35.574 13.512 -2.474 1.00 0.00 C ATOM 0 H LEU A 30 38.210 10.310 -0.129 1.00 0.00 H new ATOM 0 HA LEU A 30 38.402 13.018 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.285 11.089 -0.287 1.00 0.00 H new ATOM 0 HB3 LEU A 30 35.871 12.784 -0.117 1.00 0.00 H new ATOM 0 HG LEU A 30 37.179 12.090 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 30 35.111 11.089 -3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 30 35.779 10.075 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 30 34.369 11.114 -2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 30 35.376 13.575 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 30 34.635 13.590 -1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.235 14.327 -2.179 1.00 0.00 H new ATOM 476 N SER A 31 39.042 12.966 1.762 1.00 0.00 N ATOM 477 CA SER A 31 39.139 13.741 3.032 1.00 0.00 C ATOM 478 C SER A 31 39.512 15.199 2.730 1.00 0.00 C ATOM 479 O SER A 31 38.848 16.112 3.179 1.00 0.00 O ATOM 480 CB SER A 31 40.193 13.115 3.948 1.00 0.00 C ATOM 481 OG SER A 31 39.620 12.872 5.226 1.00 0.00 O ATOM 0 H SER A 31 39.761 12.256 1.624 1.00 0.00 H new ATOM 0 HA SER A 31 38.172 13.718 3.534 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.558 12.183 3.517 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.051 13.780 4.042 1.00 0.00 H new ATOM 0 HG SER A 31 39.183 11.995 5.227 1.00 0.00 H new ATOM 487 N PRO A 32 40.571 15.369 1.984 1.00 0.00 N ATOM 488 CA PRO A 32 41.156 16.680 1.548 1.00 0.00 C ATOM 489 C PRO A 32 40.607 17.084 0.175 1.00 0.00 C ATOM 490 O PRO A 32 40.786 18.201 -0.271 1.00 0.00 O ATOM 491 CB PRO A 32 42.653 16.419 1.453 1.00 0.00 C ATOM 492 CG PRO A 32 42.815 14.925 1.224 1.00 0.00 C ATOM 493 CD PRO A 32 41.433 14.292 1.406 1.00 0.00 C ATOM 0 HA PRO A 32 40.913 17.488 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 32 43.095 16.987 0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 32 43.160 16.729 2.367 1.00 0.00 H new ATOM 0 HG2 PRO A 32 43.201 14.728 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 32 43.529 14.502 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 32 41.035 13.939 0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 32 41.481 13.429 2.071 1.00 0.00 H new ATOM 501 N ALA A 33 39.953 16.181 -0.501 1.00 0.00 N ATOM 502 CA ALA A 33 39.404 16.503 -1.851 1.00 0.00 C ATOM 503 C ALA A 33 38.232 17.475 -1.722 1.00 0.00 C ATOM 504 O ALA A 33 37.877 18.157 -2.663 1.00 0.00 O ATOM 505 CB ALA A 33 38.914 15.217 -2.510 1.00 0.00 C ATOM 0 H ALA A 33 39.774 15.231 -0.177 1.00 0.00 H new ATOM 0 HA ALA A 33 40.186 16.962 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 33 38.511 15.445 -3.497 1.00 0.00 H new ATOM 0 HB2 ALA A 33 39.746 14.519 -2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.135 14.767 -1.895 1.00 0.00 H new