USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 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 -70:sc= 1.14 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.423 F(o=-1.2,f=-0.42) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -136:sc= -0.79 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 23.185 4.686 -2.236 1.00 0.00 N ATOM 226 CA SER A 15 24.387 5.518 -2.533 1.00 0.00 C ATOM 227 C SER A 15 25.651 4.815 -2.027 1.00 0.00 C ATOM 228 O SER A 15 26.357 5.342 -1.192 1.00 0.00 O ATOM 229 CB SER A 15 24.234 6.865 -1.838 1.00 0.00 C ATOM 230 OG SER A 15 25.498 7.511 -1.773 1.00 0.00 O ATOM 0 HA SER A 15 24.476 5.663 -3.610 1.00 0.00 H new ATOM 0 HB2 SER A 15 23.523 7.488 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 15 23.833 6.725 -0.834 1.00 0.00 H new ATOM 0 HG SER A 15 26.074 7.039 -1.137 1.00 0.00 H new ATOM 236 N PRO A 16 25.891 3.637 -2.545 1.00 0.00 N ATOM 237 CA PRO A 16 27.049 2.749 -2.208 1.00 0.00 C ATOM 238 C PRO A 16 28.230 3.056 -3.127 1.00 0.00 C ATOM 239 O PRO A 16 29.270 3.502 -2.693 1.00 0.00 O ATOM 240 CB PRO A 16 26.553 1.333 -2.453 1.00 0.00 C ATOM 241 CG PRO A 16 25.424 1.441 -3.462 1.00 0.00 C ATOM 242 CD PRO A 16 25.067 2.924 -3.582 1.00 0.00 C ATOM 0 HA PRO A 16 27.388 2.892 -1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.355 0.701 -2.834 1.00 0.00 H new ATOM 0 HB3 PRO A 16 26.203 0.879 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.731 1.040 -4.428 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.560 0.862 -3.136 1.00 0.00 H new ATOM 0 HD2 PRO A 16 25.289 3.299 -4.581 1.00 0.00 H new ATOM 0 HD3 PRO A 16 24.002 3.084 -3.411 1.00 0.00 H new ATOM 250 N GLN A 17 28.078 2.814 -4.397 1.00 0.00 N ATOM 251 CA GLN A 17 29.194 3.087 -5.344 1.00 0.00 C ATOM 252 C GLN A 17 29.807 4.457 -5.037 1.00 0.00 C ATOM 253 O GLN A 17 30.989 4.675 -5.221 1.00 0.00 O ATOM 254 CB GLN A 17 28.653 3.081 -6.776 1.00 0.00 C ATOM 255 CG GLN A 17 29.540 2.200 -7.658 1.00 0.00 C ATOM 256 CD GLN A 17 29.419 0.741 -7.215 1.00 0.00 C ATOM 257 OE1 GLN A 17 30.270 0.265 -6.348 1.00 0.00 O flip ATOM 258 NE2 GLN A 17 28.545 0.027 -7.664 1.00 0.00 N flip ATOM 0 H GLN A 17 27.230 2.439 -4.821 1.00 0.00 H new ATOM 0 HA GLN A 17 29.959 2.318 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 17 27.629 2.709 -6.787 1.00 0.00 H new ATOM 0 HB3 GLN A 17 28.627 4.097 -7.170 1.00 0.00 H new ATOM 0 HG2 GLN A 17 29.244 2.299 -8.702 1.00 0.00 H new ATOM 0 HG3 GLN A 17 30.578 2.527 -7.589 1.00 0.00 H new ATOM 0 HE21 GLN A 17 27.880 0.400 -8.342 1.00 0.00 H new ATOM 0 HE22 GLN A 17 28.476 -0.945 -7.363 1.00 0.00 H new ATOM 267 N VAL A 18 29.011 5.384 -4.582 1.00 0.00 N ATOM 268 CA VAL A 18 29.541 6.745 -4.282 1.00 0.00 C ATOM 269 C VAL A 18 30.104 6.800 -2.857 1.00 0.00 C ATOM 270 O VAL A 18 31.183 7.304 -2.640 1.00 0.00 O ATOM 271 CB VAL A 18 28.412 7.767 -4.445 1.00 0.00 C ATOM 272 CG1 VAL A 18 28.758 9.063 -3.708 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.214 8.070 -5.932 1.00 0.00 C ATOM 0 H VAL A 18 28.014 5.258 -4.404 1.00 0.00 H new ATOM 0 HA VAL A 18 30.349 6.979 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 18 27.496 7.352 -4.024 1.00 0.00 H new ATOM 0 HG11 VAL A 18 27.947 9.780 -3.833 1.00 0.00 H new ATOM 0 HG12 VAL A 18 28.897 8.853 -2.648 1.00 0.00 H new ATOM 0 HG13 VAL A 18 29.677 9.481 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.411 8.797 -6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.136 8.477 -6.346 1.00 0.00 H new ATOM 0 HG23 VAL A 18 27.953 7.152 -6.459 1.00 0.00 H new ATOM 283 N LEU A 19 29.398 6.295 -1.884 1.00 0.00 N ATOM 284 CA LEU A 19 29.936 6.339 -0.494 1.00 0.00 C ATOM 285 C LEU A 19 31.285 5.628 -0.475 1.00 0.00 C ATOM 286 O LEU A 19 32.301 6.210 -0.163 1.00 0.00 O ATOM 287 CB LEU A 19 28.963 5.632 0.453 1.00 0.00 C ATOM 288 CG LEU A 19 29.338 5.941 1.902 1.00 0.00 C ATOM 289 CD1 LEU A 19 28.120 6.498 2.641 1.00 0.00 C ATOM 290 CD2 LEU A 19 29.800 4.656 2.590 1.00 0.00 C ATOM 0 H LEU A 19 28.482 5.858 -1.988 1.00 0.00 H new ATOM 0 HA LEU A 19 30.057 7.372 -0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.943 5.960 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 19 28.991 4.556 0.282 1.00 0.00 H new ATOM 0 HG LEU A 19 30.141 6.678 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.390 6.717 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 19 27.784 7.412 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.316 5.762 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.068 4.873 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.994 3.923 2.571 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.668 4.255 2.067 1.00 0.00 H new ATOM 302 N ALA A 20 31.300 4.376 -0.824 1.00 0.00 N ATOM 303 CA ALA A 20 32.582 3.624 -0.849 1.00 0.00 C ATOM 304 C ALA A 20 33.627 4.437 -1.599 1.00 0.00 C ATOM 305 O ALA A 20 34.739 4.590 -1.156 1.00 0.00 O ATOM 306 CB ALA A 20 32.378 2.307 -1.585 1.00 0.00 C ATOM 0 H ALA A 20 30.477 3.838 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 20 32.912 3.437 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.316 1.753 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 20 31.619 1.717 -1.071 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.053 2.507 -2.606 1.00 0.00 H new ATOM 312 N ALA A 21 33.269 4.947 -2.741 1.00 0.00 N ATOM 313 CA ALA A 21 34.233 5.755 -3.547 1.00 0.00 C ATOM 314 C ALA A 21 34.897 6.811 -2.656 1.00 0.00 C ATOM 315 O ALA A 21 36.108 6.900 -2.555 1.00 0.00 O ATOM 316 CB ALA A 21 33.464 6.456 -4.670 1.00 0.00 C ATOM 0 H ALA A 21 32.344 4.840 -3.157 1.00 0.00 H new ATOM 0 HA ALA A 21 35.001 5.103 -3.963 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.155 7.051 -5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.985 5.710 -5.304 1.00 0.00 H new ATOM 0 HB3 ALA A 21 32.704 7.108 -4.239 1.00 0.00 H new ATOM 322 N VAL A 22 34.099 7.613 -2.018 1.00 0.00 N ATOM 323 CA VAL A 22 34.639 8.683 -1.127 1.00 0.00 C ATOM 324 C VAL A 22 35.569 8.066 -0.078 1.00 0.00 C ATOM 325 O VAL A 22 36.698 8.489 0.104 1.00 0.00 O ATOM 326 CB VAL A 22 33.467 9.386 -0.430 1.00 0.00 C ATOM 327 CG1 VAL A 22 34.001 10.298 0.678 1.00 0.00 C ATOM 328 CG2 VAL A 22 32.704 10.228 -1.454 1.00 0.00 C ATOM 0 H VAL A 22 33.081 7.576 -2.073 1.00 0.00 H new ATOM 0 HA VAL A 22 35.204 9.404 -1.718 1.00 0.00 H new ATOM 0 HB VAL A 22 32.801 8.640 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 22 33.167 10.797 1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 22 34.551 9.702 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.666 11.045 0.245 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.870 10.730 -0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.374 10.973 -1.884 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.324 9.582 -2.246 1.00 0.00 H new ATOM 338 N ILE A 23 35.103 7.066 0.614 1.00 0.00 N ATOM 339 CA ILE A 23 35.943 6.412 1.651 1.00 0.00 C ATOM 340 C ILE A 23 37.111 5.703 0.983 1.00 0.00 C ATOM 341 O ILE A 23 38.076 5.348 1.611 1.00 0.00 O ATOM 342 CB ILE A 23 35.096 5.385 2.382 1.00 0.00 C ATOM 343 CG1 ILE A 23 33.897 6.081 3.027 1.00 0.00 C ATOM 344 CG2 ILE A 23 35.932 4.696 3.463 1.00 0.00 C ATOM 345 CD1 ILE A 23 32.644 5.233 2.813 1.00 0.00 C ATOM 0 H ILE A 23 34.169 6.671 0.504 1.00 0.00 H new ATOM 0 HA ILE A 23 36.321 7.159 2.349 1.00 0.00 H new ATOM 0 HB ILE A 23 34.745 4.637 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 34.075 6.224 4.093 1.00 0.00 H new ATOM 0 HG13 ILE A 23 33.759 7.071 2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 23 35.319 3.961 3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 23 36.784 4.197 3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 23 36.290 5.439 4.175 1.00 0.00 H new ATOM 0 HD11 ILE A 23 31.788 5.727 3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 23 32.464 5.113 1.745 1.00 0.00 H new ATOM 0 HD13 ILE A 23 32.785 4.253 3.270 1.00 0.00 H new ATOM 357 N PHE A 24 37.035 5.497 -0.289 1.00 0.00 N ATOM 358 CA PHE A 24 38.160 4.819 -0.980 1.00 0.00 C ATOM 359 C PHE A 24 39.376 5.732 -0.882 1.00 0.00 C ATOM 360 O PHE A 24 40.486 5.291 -0.656 1.00 0.00 O ATOM 361 CB PHE A 24 37.802 4.578 -2.448 1.00 0.00 C ATOM 362 CG PHE A 24 37.872 3.100 -2.749 1.00 0.00 C ATOM 363 CD1 PHE A 24 39.044 2.383 -2.478 1.00 0.00 C ATOM 364 CD2 PHE A 24 36.762 2.445 -3.299 1.00 0.00 C ATOM 365 CE1 PHE A 24 39.107 1.012 -2.756 1.00 0.00 C ATOM 366 CE2 PHE A 24 36.825 1.074 -3.576 1.00 0.00 C ATOM 367 CZ PHE A 24 37.997 0.357 -3.305 1.00 0.00 C ATOM 0 H PHE A 24 36.250 5.765 -0.883 1.00 0.00 H new ATOM 0 HA PHE A 24 38.368 3.854 -0.519 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.800 4.955 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 24 38.488 5.124 -3.095 1.00 0.00 H new ATOM 0 HD1 PHE A 24 39.900 2.888 -2.054 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.858 2.998 -3.509 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.011 0.460 -2.547 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.969 0.569 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 24 38.045 -0.700 -3.519 1.00 0.00 H new ATOM 377 N ILE A 25 39.166 7.012 -1.028 1.00 0.00 N ATOM 378 CA ILE A 25 40.302 7.967 -0.917 1.00 0.00 C ATOM 379 C ILE A 25 40.797 7.979 0.531 1.00 0.00 C ATOM 380 O ILE A 25 41.981 7.899 0.786 1.00 0.00 O ATOM 381 CB ILE A 25 39.839 9.371 -1.315 1.00 0.00 C ATOM 382 CG1 ILE A 25 38.962 9.284 -2.567 1.00 0.00 C ATOM 383 CG2 ILE A 25 41.056 10.250 -1.610 1.00 0.00 C ATOM 384 CD1 ILE A 25 38.714 10.691 -3.111 1.00 0.00 C ATOM 0 H ILE A 25 38.258 7.436 -1.219 1.00 0.00 H new ATOM 0 HA ILE A 25 41.109 7.659 -1.582 1.00 0.00 H new ATOM 0 HB ILE A 25 39.266 9.807 -0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.450 8.670 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.014 8.802 -2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.723 11.249 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.682 10.315 -0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.630 9.814 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.090 10.632 -4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 25 38.209 11.290 -2.353 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.667 11.156 -3.365 1.00 0.00 H new ATOM 396 N TYR A 26 39.905 8.049 1.487 1.00 0.00 N ATOM 397 CA TYR A 26 40.352 8.031 2.910 1.00 0.00 C ATOM 398 C TYR A 26 41.067 6.698 3.143 1.00 0.00 C ATOM 399 O TYR A 26 42.272 6.631 3.286 1.00 0.00 O ATOM 400 CB TYR A 26 39.120 8.140 3.818 1.00 0.00 C ATOM 401 CG TYR A 26 39.512 8.660 5.182 1.00 0.00 C ATOM 402 CD1 TYR A 26 40.607 8.113 5.857 1.00 0.00 C ATOM 403 CD2 TYR A 26 38.766 9.688 5.775 1.00 0.00 C ATOM 404 CE1 TYR A 26 40.959 8.595 7.124 1.00 0.00 C ATOM 405 CE2 TYR A 26 39.118 10.168 7.042 1.00 0.00 C ATOM 406 CZ TYR A 26 40.215 9.621 7.716 1.00 0.00 C ATOM 407 OH TYR A 26 40.564 10.092 8.965 1.00 0.00 O ATOM 0 H TYR A 26 38.897 8.117 1.345 1.00 0.00 H new ATOM 0 HA TYR A 26 41.022 8.862 3.131 1.00 0.00 H new ATOM 0 HB2 TYR A 26 38.385 8.806 3.366 1.00 0.00 H new ATOM 0 HB3 TYR A 26 38.646 7.163 3.917 1.00 0.00 H new ATOM 0 HD1 TYR A 26 41.181 7.319 5.402 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.919 10.110 5.254 1.00 0.00 H new ATOM 0 HE1 TYR A 26 41.806 8.174 7.645 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.543 10.960 7.499 1.00 0.00 H new ATOM 0 HH TYR A 26 39.946 10.805 9.230 1.00 0.00 H new ATOM 417 N PHE A 27 40.315 5.641 3.142 1.00 0.00 N ATOM 418 CA PHE A 27 40.882 4.276 3.317 1.00 0.00 C ATOM 419 C PHE A 27 42.179 4.137 2.520 1.00 0.00 C ATOM 420 O PHE A 27 43.051 3.361 2.852 1.00 0.00 O ATOM 421 CB PHE A 27 39.878 3.272 2.752 1.00 0.00 C ATOM 422 CG PHE A 27 39.770 2.078 3.670 1.00 0.00 C ATOM 423 CD1 PHE A 27 39.340 2.245 4.992 1.00 0.00 C ATOM 424 CD2 PHE A 27 40.097 0.802 3.195 1.00 0.00 C ATOM 425 CE1 PHE A 27 39.239 1.135 5.840 1.00 0.00 C ATOM 426 CE2 PHE A 27 39.996 -0.307 4.043 1.00 0.00 C ATOM 427 CZ PHE A 27 39.567 -0.141 5.365 1.00 0.00 C ATOM 0 H PHE A 27 39.302 5.664 3.024 1.00 0.00 H new ATOM 0 HA PHE A 27 41.081 4.099 4.374 1.00 0.00 H new ATOM 0 HB2 PHE A 27 38.902 3.745 2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 27 40.192 2.951 1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 27 39.086 3.229 5.358 1.00 0.00 H new ATOM 0 HD2 PHE A 27 40.427 0.674 2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 27 38.908 1.263 6.860 1.00 0.00 H new ATOM 0 HE2 PHE A 27 40.249 -1.291 3.677 1.00 0.00 H new ATOM 0 HZ PHE A 27 39.489 -0.997 6.019 1.00 0.00 H new ATOM 437 N ALA A 28 42.280 4.842 1.438 1.00 0.00 N ATOM 438 CA ALA A 28 43.484 4.721 0.565 1.00 0.00 C ATOM 439 C ALA A 28 44.738 5.380 1.160 1.00 0.00 C ATOM 440 O ALA A 28 45.775 4.757 1.277 1.00 0.00 O ATOM 441 CB ALA A 28 43.181 5.395 -0.770 1.00 0.00 C ATOM 0 H ALA A 28 41.577 5.505 1.112 1.00 0.00 H new ATOM 0 HA ALA A 28 43.696 3.657 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 28 44.050 5.317 -1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.329 4.904 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 28 42.947 6.446 -0.602 1.00 0.00 H new ATOM 447 N ALA A 29 44.688 6.648 1.450 1.00 0.00 N ATOM 448 CA ALA A 29 45.918 7.347 1.929 1.00 0.00 C ATOM 449 C ALA A 29 46.093 7.352 3.456 1.00 0.00 C ATOM 450 O ALA A 29 46.978 6.710 3.986 1.00 0.00 O ATOM 451 CB ALA A 29 45.874 8.791 1.436 1.00 0.00 C ATOM 0 H ALA A 29 43.855 7.232 1.378 1.00 0.00 H new ATOM 0 HA ALA A 29 46.767 6.794 1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.765 9.319 1.776 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.839 8.803 0.347 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.987 9.284 1.833 1.00 0.00 H new ATOM 457 N LEU A 30 45.321 8.135 4.156 1.00 0.00 N ATOM 458 CA LEU A 30 45.517 8.251 5.634 1.00 0.00 C ATOM 459 C LEU A 30 44.780 7.157 6.406 1.00 0.00 C ATOM 460 O LEU A 30 44.441 7.331 7.560 1.00 0.00 O ATOM 461 CB LEU A 30 45.041 9.630 6.106 1.00 0.00 C ATOM 462 CG LEU A 30 43.514 9.705 6.063 1.00 0.00 C ATOM 463 CD1 LEU A 30 43.027 10.758 7.062 1.00 0.00 C ATOM 464 CD2 LEU A 30 43.058 10.096 4.656 1.00 0.00 C ATOM 0 H LEU A 30 44.563 8.700 3.773 1.00 0.00 H new ATOM 0 HA LEU A 30 46.581 8.129 5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 30 45.393 9.817 7.121 1.00 0.00 H new ATOM 0 HB3 LEU A 30 45.469 10.407 5.472 1.00 0.00 H new ATOM 0 HG LEU A 30 43.098 8.732 6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 30 41.939 10.812 7.032 1.00 0.00 H new ATOM 0 HD12 LEU A 30 43.349 10.483 8.066 1.00 0.00 H new ATOM 0 HD13 LEU A 30 43.446 11.730 6.800 1.00 0.00 H new ATOM 0 HD21 LEU A 30 41.970 10.149 4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 30 43.475 11.069 4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 30 43.404 9.350 3.941 1.00 0.00 H new ATOM 476 N SER A 31 44.539 6.034 5.805 1.00 0.00 N ATOM 477 CA SER A 31 43.839 4.951 6.552 1.00 0.00 C ATOM 478 C SER A 31 44.864 4.059 7.261 1.00 0.00 C ATOM 479 O SER A 31 44.741 3.787 8.439 1.00 0.00 O ATOM 480 CB SER A 31 43.003 4.106 5.595 1.00 0.00 C ATOM 481 OG SER A 31 43.514 2.777 5.551 1.00 0.00 O ATOM 0 H SER A 31 44.790 5.815 4.841 1.00 0.00 H new ATOM 0 HA SER A 31 43.182 5.406 7.293 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.963 4.095 5.920 1.00 0.00 H new ATOM 0 HB3 SER A 31 43.021 4.545 4.598 1.00 0.00 H new ATOM 0 HG SER A 31 43.549 2.471 4.621 1.00 0.00 H new ATOM 487 N PRO A 32 45.833 3.622 6.507 1.00 0.00 N ATOM 488 CA PRO A 32 46.956 2.726 6.928 1.00 0.00 C ATOM 489 C PRO A 32 48.154 3.546 7.412 1.00 0.00 C ATOM 490 O PRO A 32 49.268 3.065 7.448 1.00 0.00 O ATOM 491 CB PRO A 32 47.321 1.942 5.674 1.00 0.00 C ATOM 492 CG PRO A 32 46.869 2.781 4.492 1.00 0.00 C ATOM 493 CD PRO A 32 46.027 3.928 5.053 1.00 0.00 C ATOM 0 HA PRO A 32 46.670 2.076 7.755 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.394 1.758 5.631 1.00 0.00 H new ATOM 0 HB3 PRO A 32 46.830 0.969 5.669 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.728 3.166 3.942 1.00 0.00 H new ATOM 0 HG3 PRO A 32 46.286 2.181 3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 32 46.532 4.885 4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 32 45.069 3.998 4.537 1.00 0.00 H new ATOM 501 N ALA A 33 47.940 4.780 7.781 1.00 0.00 N ATOM 502 CA ALA A 33 49.073 5.617 8.261 1.00 0.00 C ATOM 503 C ALA A 33 49.188 5.506 9.783 1.00 0.00 C ATOM 504 O ALA A 33 49.993 4.761 10.305 1.00 0.00 O ATOM 505 CB ALA A 33 48.836 7.078 7.874 1.00 0.00 C ATOM 0 H ALA A 33 47.031 5.243 7.770 1.00 0.00 H new ATOM 0 HA ALA A 33 49.997 5.266 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 33 49.668 7.687 8.227 1.00 0.00 H new ATOM 0 HB2 ALA A 33 48.761 7.160 6.790 1.00 0.00 H new ATOM 0 HB3 ALA A 33 47.910 7.429 8.329 1.00 0.00 H new