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 -59:sc= 0.276 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -118:sc= 0.595 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 24.766 8.243 2.694 1.00 0.00 N ATOM 226 CA SER A 15 25.405 9.391 1.956 1.00 0.00 C ATOM 227 C SER A 15 25.272 9.225 0.436 1.00 0.00 C ATOM 228 O SER A 15 25.971 8.434 -0.161 1.00 0.00 O ATOM 229 CB SER A 15 26.887 9.458 2.339 1.00 0.00 C ATOM 230 OG SER A 15 27.693 9.392 1.167 1.00 0.00 O ATOM 0 HA SER A 15 24.895 10.313 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 15 27.091 10.382 2.880 1.00 0.00 H new ATOM 0 HB3 SER A 15 27.136 8.635 3.009 1.00 0.00 H new ATOM 0 HG SER A 15 27.508 8.557 0.689 1.00 0.00 H new ATOM 236 N PRO A 16 24.381 9.988 -0.143 1.00 0.00 N ATOM 237 CA PRO A 16 24.060 10.015 -1.605 1.00 0.00 C ATOM 238 C PRO A 16 24.951 11.034 -2.314 1.00 0.00 C ATOM 239 O PRO A 16 25.832 10.684 -3.077 1.00 0.00 O ATOM 240 CB PRO A 16 22.601 10.442 -1.684 1.00 0.00 C ATOM 241 CG PRO A 16 22.309 11.214 -0.410 1.00 0.00 C ATOM 242 CD PRO A 16 23.499 11.002 0.527 1.00 0.00 C ATOM 0 HA PRO A 16 24.227 9.050 -2.083 1.00 0.00 H new ATOM 0 HB2 PRO A 16 22.425 11.063 -2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.947 9.574 -1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 16 22.172 12.274 -0.625 1.00 0.00 H new ATOM 0 HG3 PRO A 16 21.387 10.860 0.052 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.036 11.936 0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 16 23.168 10.647 1.503 1.00 0.00 H new ATOM 250 N GLN A 17 24.736 12.296 -2.059 1.00 0.00 N ATOM 251 CA GLN A 17 25.581 13.334 -2.713 1.00 0.00 C ATOM 252 C GLN A 17 27.043 13.031 -2.401 1.00 0.00 C ATOM 253 O GLN A 17 27.896 13.036 -3.268 1.00 0.00 O ATOM 254 CB GLN A 17 25.213 14.716 -2.169 1.00 0.00 C ATOM 255 CG GLN A 17 25.770 15.796 -3.099 1.00 0.00 C ATOM 256 CD GLN A 17 25.924 17.106 -2.324 1.00 0.00 C ATOM 257 OE1 GLN A 17 25.235 17.333 -1.349 1.00 0.00 O ATOM 258 NE2 GLN A 17 26.805 17.983 -2.719 1.00 0.00 N ATOM 0 H GLN A 17 24.016 12.651 -1.430 1.00 0.00 H new ATOM 0 HA GLN A 17 25.418 13.326 -3.791 1.00 0.00 H new ATOM 0 HB2 GLN A 17 24.130 14.811 -2.091 1.00 0.00 H new ATOM 0 HB3 GLN A 17 25.617 14.842 -1.165 1.00 0.00 H new ATOM 0 HG2 GLN A 17 26.734 15.483 -3.501 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.102 15.940 -3.948 1.00 0.00 H new ATOM 0 HE21 GLN A 17 27.383 17.792 -3.537 1.00 0.00 H new ATOM 0 HE22 GLN A 17 26.916 18.860 -2.209 1.00 0.00 H new ATOM 267 N VAL A 18 27.329 12.746 -1.165 1.00 0.00 N ATOM 268 CA VAL A 18 28.722 12.415 -0.773 1.00 0.00 C ATOM 269 C VAL A 18 29.111 11.092 -1.427 1.00 0.00 C ATOM 270 O VAL A 18 30.258 10.836 -1.685 1.00 0.00 O ATOM 271 CB VAL A 18 28.796 12.281 0.744 1.00 0.00 C ATOM 272 CG1 VAL A 18 30.135 11.659 1.143 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.664 13.666 1.385 1.00 0.00 C ATOM 0 H VAL A 18 26.651 12.728 -0.403 1.00 0.00 H new ATOM 0 HA VAL A 18 29.404 13.201 -1.098 1.00 0.00 H new ATOM 0 HB VAL A 18 27.985 11.640 1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 18 30.184 11.565 2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 18 30.228 10.672 0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 18 30.949 12.296 0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 18 28.717 13.571 2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.474 14.307 1.037 1.00 0.00 H new ATOM 0 HG23 VAL A 18 27.707 14.107 1.105 1.00 0.00 H new ATOM 283 N LEU A 19 28.167 10.245 -1.710 1.00 0.00 N ATOM 284 CA LEU A 19 28.526 8.956 -2.363 1.00 0.00 C ATOM 285 C LEU A 19 29.364 9.256 -3.605 1.00 0.00 C ATOM 286 O LEU A 19 30.365 8.619 -3.864 1.00 0.00 O ATOM 287 CB LEU A 19 27.257 8.212 -2.785 1.00 0.00 C ATOM 288 CG LEU A 19 27.474 6.705 -2.645 1.00 0.00 C ATOM 289 CD1 LEU A 19 27.266 6.290 -1.187 1.00 0.00 C ATOM 290 CD2 LEU A 19 26.471 5.964 -3.532 1.00 0.00 C ATOM 0 H LEU A 19 27.174 10.384 -1.522 1.00 0.00 H new ATOM 0 HA LEU A 19 29.087 8.336 -1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.416 8.527 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.005 8.459 -3.816 1.00 0.00 H new ATOM 0 HG LEU A 19 28.490 6.455 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.421 5.216 -1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.978 6.819 -0.553 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.251 6.540 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.623 4.889 -3.434 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.457 6.216 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.618 6.258 -4.571 1.00 0.00 H new ATOM 302 N ALA A 20 28.956 10.227 -4.374 1.00 0.00 N ATOM 303 CA ALA A 20 29.718 10.583 -5.605 1.00 0.00 C ATOM 304 C ALA A 20 31.078 11.151 -5.223 1.00 0.00 C ATOM 305 O ALA A 20 32.096 10.732 -5.721 1.00 0.00 O ATOM 306 CB ALA A 20 28.945 11.645 -6.382 1.00 0.00 C ATOM 0 H ALA A 20 28.124 10.792 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 20 29.852 9.690 -6.215 1.00 0.00 H new ATOM 0 HB1 ALA A 20 29.497 11.910 -7.284 1.00 0.00 H new ATOM 0 HB2 ALA A 20 27.966 11.253 -6.658 1.00 0.00 H new ATOM 0 HB3 ALA A 20 28.819 12.531 -5.760 1.00 0.00 H new ATOM 312 N ALA A 21 31.091 12.109 -4.349 1.00 0.00 N ATOM 313 CA ALA A 21 32.378 12.726 -3.919 1.00 0.00 C ATOM 314 C ALA A 21 33.306 11.636 -3.382 1.00 0.00 C ATOM 315 O ALA A 21 34.359 11.363 -3.922 1.00 0.00 O ATOM 316 CB ALA A 21 32.080 13.737 -2.807 1.00 0.00 C ATOM 0 H ALA A 21 30.259 12.499 -3.906 1.00 0.00 H new ATOM 0 HA ALA A 21 32.859 13.224 -4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.010 14.200 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 21 31.406 14.505 -3.185 1.00 0.00 H new ATOM 0 HB3 ALA A 21 31.612 13.225 -1.966 1.00 0.00 H new ATOM 322 N VAL A 22 32.908 11.029 -2.310 1.00 0.00 N ATOM 323 CA VAL A 22 33.717 9.951 -1.679 1.00 0.00 C ATOM 324 C VAL A 22 34.104 8.884 -2.710 1.00 0.00 C ATOM 325 O VAL A 22 35.161 8.293 -2.627 1.00 0.00 O ATOM 326 CB VAL A 22 32.886 9.300 -0.569 1.00 0.00 C ATOM 327 CG1 VAL A 22 33.641 8.097 -0.002 1.00 0.00 C ATOM 328 CG2 VAL A 22 32.642 10.320 0.546 1.00 0.00 C ATOM 0 H VAL A 22 32.033 11.237 -1.828 1.00 0.00 H new ATOM 0 HA VAL A 22 34.630 10.385 -1.272 1.00 0.00 H new ATOM 0 HB VAL A 22 31.931 8.968 -0.977 1.00 0.00 H new ATOM 0 HG11 VAL A 22 33.049 7.635 0.788 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.817 7.371 -0.796 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.596 8.427 0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.051 9.859 1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.598 10.650 0.953 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.103 11.178 0.143 1.00 0.00 H new ATOM 338 N ILE A 23 33.262 8.616 -3.674 1.00 0.00 N ATOM 339 CA ILE A 23 33.610 7.571 -4.681 1.00 0.00 C ATOM 340 C ILE A 23 34.580 8.151 -5.704 1.00 0.00 C ATOM 341 O ILE A 23 35.361 7.443 -6.303 1.00 0.00 O ATOM 342 CB ILE A 23 32.339 7.100 -5.388 1.00 0.00 C ATOM 343 CG1 ILE A 23 31.477 6.299 -4.409 1.00 0.00 C ATOM 344 CG2 ILE A 23 32.712 6.214 -6.578 1.00 0.00 C ATOM 345 CD1 ILE A 23 30.077 6.108 -4.994 1.00 0.00 C ATOM 0 H ILE A 23 32.358 9.070 -3.807 1.00 0.00 H new ATOM 0 HA ILE A 23 34.079 6.725 -4.179 1.00 0.00 H new ATOM 0 HB ILE A 23 31.780 7.967 -5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 23 31.936 5.330 -4.214 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.415 6.820 -3.454 1.00 0.00 H new ATOM 0 HG21 ILE A 23 31.805 5.879 -7.081 1.00 0.00 H new ATOM 0 HG22 ILE A 23 33.325 6.783 -7.277 1.00 0.00 H new ATOM 0 HG23 ILE A 23 33.272 5.348 -6.225 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.465 5.537 -4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.619 7.082 -5.166 1.00 0.00 H new ATOM 0 HD13 ILE A 23 30.148 5.568 -5.938 1.00 0.00 H new ATOM 357 N PHE A 24 34.545 9.434 -5.895 1.00 0.00 N ATOM 358 CA PHE A 24 35.474 10.070 -6.865 1.00 0.00 C ATOM 359 C PHE A 24 36.902 9.739 -6.443 1.00 0.00 C ATOM 360 O PHE A 24 37.685 9.217 -7.212 1.00 0.00 O ATOM 361 CB PHE A 24 35.261 11.590 -6.848 1.00 0.00 C ATOM 362 CG PHE A 24 35.886 12.220 -8.076 1.00 0.00 C ATOM 363 CD1 PHE A 24 36.664 11.449 -8.952 1.00 0.00 C ATOM 364 CD2 PHE A 24 35.687 13.582 -8.335 1.00 0.00 C ATOM 365 CE1 PHE A 24 37.239 12.040 -10.083 1.00 0.00 C ATOM 366 CE2 PHE A 24 36.264 14.172 -9.466 1.00 0.00 C ATOM 367 CZ PHE A 24 37.039 13.401 -10.340 1.00 0.00 C ATOM 0 H PHE A 24 33.910 10.075 -5.419 1.00 0.00 H new ATOM 0 HA PHE A 24 35.289 9.700 -7.873 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.195 11.815 -6.818 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.702 12.016 -5.947 1.00 0.00 H new ATOM 0 HD1 PHE A 24 36.819 10.399 -8.754 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.088 14.177 -7.662 1.00 0.00 H new ATOM 0 HE1 PHE A 24 37.837 11.445 -10.758 1.00 0.00 H new ATOM 0 HE2 PHE A 24 36.111 15.223 -9.664 1.00 0.00 H new ATOM 0 HZ PHE A 24 37.483 13.857 -11.213 1.00 0.00 H new ATOM 377 N ILE A 25 37.239 10.018 -5.215 1.00 0.00 N ATOM 378 CA ILE A 25 38.608 9.694 -4.731 1.00 0.00 C ATOM 379 C ILE A 25 38.733 8.174 -4.618 1.00 0.00 C ATOM 380 O ILE A 25 39.766 7.607 -4.915 1.00 0.00 O ATOM 381 CB ILE A 25 38.841 10.335 -3.360 1.00 0.00 C ATOM 382 CG1 ILE A 25 38.730 11.857 -3.482 1.00 0.00 C ATOM 383 CG2 ILE A 25 40.239 9.969 -2.857 1.00 0.00 C ATOM 384 CD1 ILE A 25 37.275 12.281 -3.278 1.00 0.00 C ATOM 0 H ILE A 25 36.626 10.456 -4.527 1.00 0.00 H new ATOM 0 HA ILE A 25 39.351 10.081 -5.428 1.00 0.00 H new ATOM 0 HB ILE A 25 38.092 9.969 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.368 12.339 -2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.080 12.180 -4.462 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.405 10.425 -1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.322 8.886 -2.770 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.986 10.335 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.196 13.365 -3.365 1.00 0.00 H new ATOM 0 HD12 ILE A 25 36.649 11.810 -4.036 1.00 0.00 H new ATOM 0 HD13 ILE A 25 36.941 11.971 -2.288 1.00 0.00 H new ATOM 396 N TYR A 26 37.682 7.500 -4.219 1.00 0.00 N ATOM 397 CA TYR A 26 37.758 6.018 -4.128 1.00 0.00 C ATOM 398 C TYR A 26 37.963 5.467 -5.538 1.00 0.00 C ATOM 399 O TYR A 26 38.347 4.332 -5.731 1.00 0.00 O ATOM 400 CB TYR A 26 36.459 5.466 -3.540 1.00 0.00 C ATOM 401 CG TYR A 26 36.790 4.417 -2.509 1.00 0.00 C ATOM 402 CD1 TYR A 26 37.081 3.108 -2.911 1.00 0.00 C ATOM 403 CD2 TYR A 26 36.811 4.754 -1.151 1.00 0.00 C ATOM 404 CE1 TYR A 26 37.394 2.136 -1.954 1.00 0.00 C ATOM 405 CE2 TYR A 26 37.124 3.782 -0.194 1.00 0.00 C ATOM 406 CZ TYR A 26 37.415 2.473 -0.595 1.00 0.00 C ATOM 407 OH TYR A 26 37.724 1.515 0.348 1.00 0.00 O ATOM 0 H TYR A 26 36.786 7.911 -3.956 1.00 0.00 H new ATOM 0 HA TYR A 26 38.584 5.721 -3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.880 6.270 -3.086 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.842 5.036 -4.329 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.064 2.848 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 26 36.586 5.764 -0.842 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.619 1.126 -2.264 1.00 0.00 H new ATOM 0 HE2 TYR A 26 37.141 4.042 0.854 1.00 0.00 H new ATOM 0 HH TYR A 26 37.695 1.915 1.242 1.00 0.00 H new ATOM 417 N PHE A 27 37.719 6.286 -6.521 1.00 0.00 N ATOM 418 CA PHE A 27 37.900 5.867 -7.932 1.00 0.00 C ATOM 419 C PHE A 27 39.328 6.193 -8.347 1.00 0.00 C ATOM 420 O PHE A 27 39.886 5.607 -9.253 1.00 0.00 O ATOM 421 CB PHE A 27 36.947 6.687 -8.798 1.00 0.00 C ATOM 422 CG PHE A 27 36.181 5.779 -9.730 1.00 0.00 C ATOM 423 CD1 PHE A 27 36.859 5.064 -10.724 1.00 0.00 C ATOM 424 CD2 PHE A 27 34.793 5.654 -9.601 1.00 0.00 C ATOM 425 CE1 PHE A 27 36.149 4.223 -11.589 1.00 0.00 C ATOM 426 CE2 PHE A 27 34.082 4.814 -10.467 1.00 0.00 C ATOM 427 CZ PHE A 27 34.761 4.098 -11.460 1.00 0.00 C ATOM 0 H PHE A 27 37.396 7.246 -6.401 1.00 0.00 H new ATOM 0 HA PHE A 27 37.702 4.801 -8.047 1.00 0.00 H new ATOM 0 HB2 PHE A 27 36.253 7.240 -8.165 1.00 0.00 H new ATOM 0 HB3 PHE A 27 37.508 7.422 -9.374 1.00 0.00 H new ATOM 0 HD1 PHE A 27 37.930 5.161 -10.824 1.00 0.00 H new ATOM 0 HD2 PHE A 27 34.270 6.205 -8.834 1.00 0.00 H new ATOM 0 HE1 PHE A 27 36.672 3.671 -12.356 1.00 0.00 H new ATOM 0 HE2 PHE A 27 33.011 4.719 -10.369 1.00 0.00 H new ATOM 0 HZ PHE A 27 34.213 3.449 -12.127 1.00 0.00 H new ATOM 437 N ALA A 28 39.896 7.164 -7.700 1.00 0.00 N ATOM 438 CA ALA A 28 41.271 7.606 -8.038 1.00 0.00 C ATOM 439 C ALA A 28 42.329 6.751 -7.330 1.00 0.00 C ATOM 440 O ALA A 28 42.954 5.895 -7.926 1.00 0.00 O ATOM 441 CB ALA A 28 41.428 9.064 -7.594 1.00 0.00 C ATOM 0 H ALA A 28 39.458 7.680 -6.937 1.00 0.00 H new ATOM 0 HA ALA A 28 41.419 7.501 -9.113 1.00 0.00 H new ATOM 0 HB1 ALA A 28 42.433 9.411 -7.833 1.00 0.00 H new ATOM 0 HB2 ALA A 28 40.697 9.683 -8.114 1.00 0.00 H new ATOM 0 HB3 ALA A 28 41.265 9.136 -6.519 1.00 0.00 H new ATOM 447 N ALA A 29 42.569 7.018 -6.077 1.00 0.00 N ATOM 448 CA ALA A 29 43.632 6.270 -5.333 1.00 0.00 C ATOM 449 C ALA A 29 43.093 5.027 -4.615 1.00 0.00 C ATOM 450 O ALA A 29 43.588 3.934 -4.799 1.00 0.00 O ATOM 451 CB ALA A 29 44.248 7.201 -4.292 1.00 0.00 C ATOM 0 H ALA A 29 42.075 7.724 -5.530 1.00 0.00 H new ATOM 0 HA ALA A 29 44.368 5.936 -6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.024 6.669 -3.742 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.685 8.066 -4.791 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.475 7.533 -3.599 1.00 0.00 H new ATOM 457 N LEU A 30 42.125 5.193 -3.758 1.00 0.00 N ATOM 458 CA LEU A 30 41.595 4.030 -2.973 1.00 0.00 C ATOM 459 C LEU A 30 40.835 3.027 -3.855 1.00 0.00 C ATOM 460 O LEU A 30 40.214 2.111 -3.352 1.00 0.00 O ATOM 461 CB LEU A 30 40.664 4.550 -1.875 1.00 0.00 C ATOM 462 CG LEU A 30 41.421 5.557 -1.008 1.00 0.00 C ATOM 463 CD1 LEU A 30 40.426 6.455 -0.270 1.00 0.00 C ATOM 464 CD2 LEU A 30 42.279 4.804 0.011 1.00 0.00 C ATOM 0 H LEU A 30 41.672 6.086 -3.563 1.00 0.00 H new ATOM 0 HA LEU A 30 42.447 3.504 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 30 39.787 5.021 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 30 40.306 3.722 -1.263 1.00 0.00 H new ATOM 0 HG LEU A 30 42.059 6.172 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.970 7.171 0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 30 39.813 6.992 -0.995 1.00 0.00 H new ATOM 0 HD13 LEU A 30 39.785 5.843 0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 30 42.820 5.519 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 30 41.638 4.189 0.642 1.00 0.00 H new ATOM 0 HD23 LEU A 30 42.991 4.167 -0.513 1.00 0.00 H new ATOM 476 N SER A 31 40.875 3.170 -5.150 1.00 0.00 N ATOM 477 CA SER A 31 40.150 2.199 -6.021 1.00 0.00 C ATOM 478 C SER A 31 40.396 0.766 -5.532 1.00 0.00 C ATOM 479 O SER A 31 39.470 -0.009 -5.391 1.00 0.00 O ATOM 480 CB SER A 31 40.645 2.336 -7.462 1.00 0.00 C ATOM 481 OG SER A 31 41.246 3.612 -7.635 1.00 0.00 O ATOM 0 H SER A 31 41.374 3.911 -5.642 1.00 0.00 H new ATOM 0 HA SER A 31 39.082 2.413 -5.977 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.365 1.549 -7.687 1.00 0.00 H new ATOM 0 HB3 SER A 31 39.814 2.216 -8.157 1.00 0.00 H new ATOM 0 HG SER A 31 40.751 4.118 -8.313 1.00 0.00 H new ATOM 487 N PRO A 32 41.644 0.459 -5.305 1.00 0.00 N ATOM 488 CA PRO A 32 42.171 -0.866 -4.840 1.00 0.00 C ATOM 489 C PRO A 32 42.264 -0.918 -3.309 1.00 0.00 C ATOM 490 O PRO A 32 42.399 -1.975 -2.725 1.00 0.00 O ATOM 491 CB PRO A 32 43.560 -0.965 -5.457 1.00 0.00 C ATOM 492 CG PRO A 32 44.022 0.460 -5.714 1.00 0.00 C ATOM 493 CD PRO A 32 42.817 1.373 -5.467 1.00 0.00 C ATOM 0 HA PRO A 32 41.520 -1.688 -5.136 1.00 0.00 H new ATOM 0 HB2 PRO A 32 44.247 -1.480 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 32 43.532 -1.537 -6.385 1.00 0.00 H new ATOM 0 HG2 PRO A 32 44.847 0.723 -5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 32 44.386 0.569 -6.736 1.00 0.00 H new ATOM 0 HD2 PRO A 32 42.964 1.983 -4.576 1.00 0.00 H new ATOM 0 HD3 PRO A 32 42.667 2.058 -6.301 1.00 0.00 H new ATOM 501 N ALA A 33 42.200 0.209 -2.655 1.00 0.00 N ATOM 502 CA ALA A 33 42.291 0.216 -1.165 1.00 0.00 C ATOM 503 C ALA A 33 41.300 -0.791 -0.574 1.00 0.00 C ATOM 504 O ALA A 33 41.444 -1.228 0.550 1.00 0.00 O ATOM 505 CB ALA A 33 41.949 1.610 -0.647 1.00 0.00 C ATOM 0 H ALA A 33 42.089 1.126 -3.087 1.00 0.00 H new ATOM 0 HA ALA A 33 43.304 -0.057 -0.869 1.00 0.00 H new ATOM 0 HB1 ALA A 33 42.014 1.620 0.441 1.00 0.00 H new ATOM 0 HB2 ALA A 33 42.652 2.334 -1.059 1.00 0.00 H new ATOM 0 HB3 ALA A 33 40.936 1.873 -0.952 1.00 0.00 H new