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 -65:sc= -0.995! USER MOD Single : A 17 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.045) 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 26.054 9.272 0.417 1.00 0.00 N ATOM 226 CA SER A 15 27.033 9.059 -0.677 1.00 0.00 C ATOM 227 C SER A 15 26.425 8.172 -1.767 1.00 0.00 C ATOM 228 O SER A 15 26.495 6.963 -1.685 1.00 0.00 O ATOM 229 CB SER A 15 28.268 8.372 -0.102 1.00 0.00 C ATOM 230 OG SER A 15 28.865 7.560 -1.105 1.00 0.00 O ATOM 0 HA SER A 15 27.302 10.021 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 15 28.981 9.117 0.251 1.00 0.00 H new ATOM 0 HB3 SER A 15 27.992 7.763 0.758 1.00 0.00 H new ATOM 0 HG SER A 15 28.251 6.836 -1.348 1.00 0.00 H new ATOM 236 N PRO A 16 25.858 8.802 -2.761 1.00 0.00 N ATOM 237 CA PRO A 16 25.211 8.175 -3.953 1.00 0.00 C ATOM 238 C PRO A 16 26.229 8.100 -5.089 1.00 0.00 C ATOM 239 O PRO A 16 26.787 7.056 -5.377 1.00 0.00 O ATOM 240 CB PRO A 16 24.079 9.121 -4.325 1.00 0.00 C ATOM 241 CG PRO A 16 24.471 10.488 -3.785 1.00 0.00 C ATOM 242 CD PRO A 16 25.723 10.286 -2.925 1.00 0.00 C ATOM 0 HA PRO A 16 24.849 7.165 -3.759 1.00 0.00 H new ATOM 0 HB2 PRO A 16 23.940 9.155 -5.406 1.00 0.00 H new ATOM 0 HB3 PRO A 16 23.136 8.788 -3.892 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.671 11.182 -4.601 1.00 0.00 H new ATOM 0 HG3 PRO A 16 23.662 10.916 -3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 16 26.604 10.710 -3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.620 10.780 -1.959 1.00 0.00 H new ATOM 250 N GLN A 17 26.502 9.211 -5.713 1.00 0.00 N ATOM 251 CA GLN A 17 27.509 9.217 -6.800 1.00 0.00 C ATOM 252 C GLN A 17 28.870 8.956 -6.162 1.00 0.00 C ATOM 253 O GLN A 17 29.818 8.561 -6.811 1.00 0.00 O ATOM 254 CB GLN A 17 27.507 10.583 -7.486 1.00 0.00 C ATOM 255 CG GLN A 17 26.100 10.899 -7.999 1.00 0.00 C ATOM 256 CD GLN A 17 25.974 10.459 -9.459 1.00 0.00 C ATOM 257 OE1 GLN A 17 25.069 9.728 -9.810 1.00 0.00 O ATOM 258 NE2 GLN A 17 26.849 10.878 -10.333 1.00 0.00 N ATOM 0 H GLN A 17 26.069 10.113 -5.515 1.00 0.00 H new ATOM 0 HA GLN A 17 27.285 8.455 -7.546 1.00 0.00 H new ATOM 0 HB2 GLN A 17 27.831 11.353 -6.786 1.00 0.00 H new ATOM 0 HB3 GLN A 17 28.216 10.586 -8.314 1.00 0.00 H new ATOM 0 HG2 GLN A 17 25.356 10.387 -7.389 1.00 0.00 H new ATOM 0 HG3 GLN A 17 25.902 11.967 -7.912 1.00 0.00 H new ATOM 0 HE21 GLN A 17 27.609 11.492 -10.040 1.00 0.00 H new ATOM 0 HE22 GLN A 17 26.772 10.592 -11.309 1.00 0.00 H new ATOM 267 N VAL A 18 28.957 9.169 -4.875 1.00 0.00 N ATOM 268 CA VAL A 18 30.229 8.934 -4.151 1.00 0.00 C ATOM 269 C VAL A 18 30.347 7.448 -3.831 1.00 0.00 C ATOM 270 O VAL A 18 31.418 6.944 -3.593 1.00 0.00 O ATOM 271 CB VAL A 18 30.215 9.730 -2.857 1.00 0.00 C ATOM 272 CG1 VAL A 18 31.636 9.841 -2.301 1.00 0.00 C ATOM 273 CG2 VAL A 18 29.663 11.131 -3.127 1.00 0.00 C ATOM 0 H VAL A 18 28.188 9.500 -4.293 1.00 0.00 H new ATOM 0 HA VAL A 18 31.074 9.247 -4.764 1.00 0.00 H new ATOM 0 HB VAL A 18 29.583 9.221 -2.129 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.620 10.413 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.029 8.843 -2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.273 10.346 -3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 18 29.652 11.703 -2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 18 30.295 11.636 -3.858 1.00 0.00 H new ATOM 0 HG23 VAL A 18 28.648 11.053 -3.517 1.00 0.00 H new ATOM 283 N LEU A 19 29.253 6.737 -3.829 1.00 0.00 N ATOM 284 CA LEU A 19 29.332 5.276 -3.546 1.00 0.00 C ATOM 285 C LEU A 19 29.970 4.595 -4.758 1.00 0.00 C ATOM 286 O LEU A 19 30.926 3.854 -4.639 1.00 0.00 O ATOM 287 CB LEU A 19 27.932 4.707 -3.313 1.00 0.00 C ATOM 288 CG LEU A 19 28.016 3.530 -2.338 1.00 0.00 C ATOM 289 CD1 LEU A 19 26.807 3.557 -1.401 1.00 0.00 C ATOM 290 CD2 LEU A 19 28.020 2.217 -3.124 1.00 0.00 C ATOM 0 H LEU A 19 28.317 7.100 -4.009 1.00 0.00 H new ATOM 0 HA LEU A 19 29.927 5.100 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.276 5.479 -2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 19 27.499 4.380 -4.258 1.00 0.00 H new ATOM 0 HG LEU A 19 28.932 3.608 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 19 26.866 2.719 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.801 4.492 -0.841 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.891 3.479 -1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.080 1.378 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.103 2.140 -3.708 1.00 0.00 H new ATOM 0 HD23 LEU A 19 28.880 2.196 -3.794 1.00 0.00 H new ATOM 302 N ALA A 20 29.465 4.862 -5.934 1.00 0.00 N ATOM 303 CA ALA A 20 30.068 4.251 -7.152 1.00 0.00 C ATOM 304 C ALA A 20 31.506 4.748 -7.269 1.00 0.00 C ATOM 305 O ALA A 20 32.442 3.980 -7.360 1.00 0.00 O ATOM 306 CB ALA A 20 29.283 4.688 -8.386 1.00 0.00 C ATOM 0 H ALA A 20 28.666 5.473 -6.102 1.00 0.00 H new ATOM 0 HA ALA A 20 30.043 3.164 -7.080 1.00 0.00 H new ATOM 0 HB1 ALA A 20 29.725 4.240 -9.276 1.00 0.00 H new ATOM 0 HB2 ALA A 20 28.247 4.362 -8.292 1.00 0.00 H new ATOM 0 HB3 ALA A 20 29.315 5.774 -8.472 1.00 0.00 H new ATOM 312 N ALA A 21 31.680 6.039 -7.247 1.00 0.00 N ATOM 313 CA ALA A 21 33.051 6.616 -7.331 1.00 0.00 C ATOM 314 C ALA A 21 33.941 5.918 -6.308 1.00 0.00 C ATOM 315 O ALA A 21 35.055 5.523 -6.585 1.00 0.00 O ATOM 316 CB ALA A 21 32.979 8.100 -6.981 1.00 0.00 C ATOM 0 H ALA A 21 30.928 6.724 -7.174 1.00 0.00 H new ATOM 0 HA ALA A 21 33.454 6.482 -8.335 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.976 8.536 -7.038 1.00 0.00 H new ATOM 0 HB2 ALA A 21 32.320 8.608 -7.685 1.00 0.00 H new ATOM 0 HB3 ALA A 21 32.590 8.217 -5.970 1.00 0.00 H new ATOM 322 N VAL A 22 33.437 5.782 -5.122 1.00 0.00 N ATOM 323 CA VAL A 22 34.206 5.124 -4.028 1.00 0.00 C ATOM 324 C VAL A 22 34.859 3.847 -4.566 1.00 0.00 C ATOM 325 O VAL A 22 36.002 3.563 -4.279 1.00 0.00 O ATOM 326 CB VAL A 22 33.250 4.799 -2.862 1.00 0.00 C ATOM 327 CG1 VAL A 22 33.697 3.529 -2.124 1.00 0.00 C ATOM 328 CG2 VAL A 22 33.242 5.969 -1.875 1.00 0.00 C ATOM 0 H VAL A 22 32.507 6.104 -4.854 1.00 0.00 H new ATOM 0 HA VAL A 22 34.989 5.789 -3.665 1.00 0.00 H new ATOM 0 HB VAL A 22 32.252 4.636 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 22 33.007 3.321 -1.306 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.702 2.688 -2.817 1.00 0.00 H new ATOM 0 HG13 VAL A 22 34.700 3.675 -1.724 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.567 5.744 -1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 22 34.249 6.126 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 22 32.904 6.872 -2.384 1.00 0.00 H new ATOM 338 N ILE A 23 34.144 3.072 -5.336 1.00 0.00 N ATOM 339 CA ILE A 23 34.743 1.820 -5.878 1.00 0.00 C ATOM 340 C ILE A 23 35.824 2.176 -6.901 1.00 0.00 C ATOM 341 O ILE A 23 36.846 1.528 -6.980 1.00 0.00 O ATOM 342 CB ILE A 23 33.660 0.966 -6.540 1.00 0.00 C ATOM 343 CG1 ILE A 23 32.596 0.593 -5.502 1.00 0.00 C ATOM 344 CG2 ILE A 23 34.293 -0.311 -7.094 1.00 0.00 C ATOM 345 CD1 ILE A 23 33.195 -0.379 -4.484 1.00 0.00 C ATOM 0 H ILE A 23 33.178 3.250 -5.611 1.00 0.00 H new ATOM 0 HA ILE A 23 35.189 1.251 -5.063 1.00 0.00 H new ATOM 0 HB ILE A 23 33.197 1.530 -7.350 1.00 0.00 H new ATOM 0 HG12 ILE A 23 32.236 1.489 -4.997 1.00 0.00 H new ATOM 0 HG13 ILE A 23 31.737 0.137 -5.994 1.00 0.00 H new ATOM 0 HG21 ILE A 23 33.524 -0.923 -7.567 1.00 0.00 H new ATOM 0 HG22 ILE A 23 35.053 -0.050 -7.830 1.00 0.00 H new ATOM 0 HG23 ILE A 23 34.753 -0.872 -6.280 1.00 0.00 H new ATOM 0 HD11 ILE A 23 32.438 -0.644 -3.746 1.00 0.00 H new ATOM 0 HD12 ILE A 23 33.534 -1.279 -4.996 1.00 0.00 H new ATOM 0 HD13 ILE A 23 34.040 0.093 -3.984 1.00 0.00 H new ATOM 357 N PHE A 24 35.616 3.206 -7.675 1.00 0.00 N ATOM 358 CA PHE A 24 36.650 3.604 -8.675 1.00 0.00 C ATOM 359 C PHE A 24 37.976 3.813 -7.942 1.00 0.00 C ATOM 360 O PHE A 24 38.999 3.276 -8.318 1.00 0.00 O ATOM 361 CB PHE A 24 36.222 4.914 -9.348 1.00 0.00 C ATOM 362 CG PHE A 24 36.223 4.752 -10.850 1.00 0.00 C ATOM 363 CD1 PHE A 24 37.412 4.449 -11.523 1.00 0.00 C ATOM 364 CD2 PHE A 24 35.033 4.912 -11.570 1.00 0.00 C ATOM 365 CE1 PHE A 24 37.411 4.304 -12.916 1.00 0.00 C ATOM 366 CE2 PHE A 24 35.032 4.768 -12.963 1.00 0.00 C ATOM 367 CZ PHE A 24 36.221 4.463 -13.635 1.00 0.00 C ATOM 0 H PHE A 24 34.778 3.788 -7.659 1.00 0.00 H new ATOM 0 HA PHE A 24 36.762 2.830 -9.434 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.227 5.199 -9.006 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.900 5.718 -9.061 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.330 4.327 -10.968 1.00 0.00 H new ATOM 0 HD2 PHE A 24 34.115 5.147 -11.051 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.328 4.070 -13.435 1.00 0.00 H new ATOM 0 HE2 PHE A 24 34.114 4.892 -13.518 1.00 0.00 H new ATOM 0 HZ PHE A 24 36.220 4.350 -14.709 1.00 0.00 H new ATOM 377 N ILE A 25 37.959 4.575 -6.882 1.00 0.00 N ATOM 378 CA ILE A 25 39.209 4.801 -6.107 1.00 0.00 C ATOM 379 C ILE A 25 39.553 3.511 -5.366 1.00 0.00 C ATOM 380 O ILE A 25 40.699 3.233 -5.083 1.00 0.00 O ATOM 381 CB ILE A 25 38.989 5.929 -5.097 1.00 0.00 C ATOM 382 CG1 ILE A 25 38.364 7.141 -5.800 1.00 0.00 C ATOM 383 CG2 ILE A 25 40.329 6.329 -4.477 1.00 0.00 C ATOM 384 CD1 ILE A 25 39.423 7.861 -6.637 1.00 0.00 C ATOM 0 H ILE A 25 37.132 5.050 -6.520 1.00 0.00 H new ATOM 0 HA ILE A 25 40.023 5.079 -6.777 1.00 0.00 H new ATOM 0 HB ILE A 25 38.315 5.583 -4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.541 6.818 -6.438 1.00 0.00 H new ATOM 0 HG13 ILE A 25 37.945 7.825 -5.062 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.172 7.133 -3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 25 40.767 5.469 -3.970 1.00 0.00 H new ATOM 0 HG23 ILE A 25 41.005 6.671 -5.261 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.972 8.720 -7.133 1.00 0.00 H new ATOM 0 HD12 ILE A 25 40.231 8.199 -5.989 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.821 7.177 -7.386 1.00 0.00 H new ATOM 396 N TYR A 26 38.567 2.706 -5.071 1.00 0.00 N ATOM 397 CA TYR A 26 38.846 1.421 -4.379 1.00 0.00 C ATOM 398 C TYR A 26 39.487 0.474 -5.391 1.00 0.00 C ATOM 399 O TYR A 26 40.081 -0.527 -5.044 1.00 0.00 O ATOM 400 CB TYR A 26 37.538 0.822 -3.861 1.00 0.00 C ATOM 401 CG TYR A 26 37.651 0.576 -2.376 1.00 0.00 C ATOM 402 CD1 TYR A 26 38.659 -0.259 -1.881 1.00 0.00 C ATOM 403 CD2 TYR A 26 36.751 1.186 -1.494 1.00 0.00 C ATOM 404 CE1 TYR A 26 38.768 -0.485 -0.504 1.00 0.00 C ATOM 405 CE2 TYR A 26 36.860 0.960 -0.115 1.00 0.00 C ATOM 406 CZ TYR A 26 37.869 0.124 0.380 1.00 0.00 C ATOM 407 OH TYR A 26 37.980 -0.099 1.737 1.00 0.00 O ATOM 0 H TYR A 26 37.585 2.885 -5.280 1.00 0.00 H new ATOM 0 HA TYR A 26 39.514 1.579 -3.532 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.709 1.499 -4.066 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.323 -0.112 -4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 26 39.353 -0.729 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 26 35.973 1.830 -1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.546 -1.130 -0.123 1.00 0.00 H new ATOM 0 HE2 TYR A 26 36.166 1.430 0.566 1.00 0.00 H new ATOM 0 HH TYR A 26 37.280 0.399 2.209 1.00 0.00 H new ATOM 417 N PHE A 27 39.376 0.808 -6.648 1.00 0.00 N ATOM 418 CA PHE A 27 39.975 -0.024 -7.717 1.00 0.00 C ATOM 419 C PHE A 27 41.397 0.473 -7.957 1.00 0.00 C ATOM 420 O PHE A 27 42.310 -0.283 -8.226 1.00 0.00 O ATOM 421 CB PHE A 27 39.145 0.159 -8.991 1.00 0.00 C ATOM 422 CG PHE A 27 39.021 -1.160 -9.712 1.00 0.00 C ATOM 423 CD1 PHE A 27 38.681 -2.315 -9.001 1.00 0.00 C ATOM 424 CD2 PHE A 27 39.244 -1.228 -11.093 1.00 0.00 C ATOM 425 CE1 PHE A 27 38.565 -3.540 -9.668 1.00 0.00 C ATOM 426 CE2 PHE A 27 39.127 -2.453 -11.761 1.00 0.00 C ATOM 427 CZ PHE A 27 38.787 -3.609 -11.049 1.00 0.00 C ATOM 0 H PHE A 27 38.885 1.639 -6.980 1.00 0.00 H new ATOM 0 HA PHE A 27 39.990 -1.077 -7.437 1.00 0.00 H new ATOM 0 HB2 PHE A 27 38.156 0.541 -8.740 1.00 0.00 H new ATOM 0 HB3 PHE A 27 39.616 0.896 -9.641 1.00 0.00 H new ATOM 0 HD1 PHE A 27 38.508 -2.262 -7.936 1.00 0.00 H new ATOM 0 HD2 PHE A 27 39.506 -0.336 -11.642 1.00 0.00 H new ATOM 0 HE1 PHE A 27 38.304 -4.432 -9.118 1.00 0.00 H new ATOM 0 HE2 PHE A 27 39.299 -2.506 -12.826 1.00 0.00 H new ATOM 0 HZ PHE A 27 38.696 -4.554 -11.564 1.00 0.00 H new ATOM 437 N ALA A 28 41.572 1.757 -7.850 1.00 0.00 N ATOM 438 CA ALA A 28 42.909 2.373 -8.054 1.00 0.00 C ATOM 439 C ALA A 28 43.857 1.938 -6.932 1.00 0.00 C ATOM 440 O ALA A 28 44.916 1.391 -7.169 1.00 0.00 O ATOM 441 CB ALA A 28 42.741 3.895 -8.017 1.00 0.00 C ATOM 0 H ALA A 28 40.829 2.419 -7.625 1.00 0.00 H new ATOM 0 HA ALA A 28 43.327 2.057 -9.010 1.00 0.00 H new ATOM 0 HB1 ALA A 28 43.710 4.372 -8.165 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.060 4.205 -8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 28 42.334 4.193 -7.051 1.00 0.00 H new ATOM 447 N ALA A 29 43.479 2.196 -5.714 1.00 0.00 N ATOM 448 CA ALA A 29 44.333 1.829 -4.546 1.00 0.00 C ATOM 449 C ALA A 29 44.576 0.319 -4.497 1.00 0.00 C ATOM 450 O ALA A 29 45.691 -0.138 -4.342 1.00 0.00 O ATOM 451 CB ALA A 29 43.609 2.240 -3.267 1.00 0.00 C ATOM 0 H ALA A 29 42.600 2.653 -5.471 1.00 0.00 H new ATOM 0 HA ALA A 29 45.292 2.338 -4.641 1.00 0.00 H new ATOM 0 HB1 ALA A 29 44.220 1.979 -2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 29 43.436 3.316 -3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 29 42.653 1.719 -3.206 1.00 0.00 H new ATOM 457 N LEU A 30 43.532 -0.454 -4.589 1.00 0.00 N ATOM 458 CA LEU A 30 43.680 -1.941 -4.504 1.00 0.00 C ATOM 459 C LEU A 30 44.431 -2.514 -5.726 1.00 0.00 C ATOM 460 O LEU A 30 44.554 -3.713 -5.866 1.00 0.00 O ATOM 461 CB LEU A 30 42.274 -2.574 -4.351 1.00 0.00 C ATOM 462 CG LEU A 30 41.879 -3.420 -5.574 1.00 0.00 C ATOM 463 CD1 LEU A 30 42.360 -4.862 -5.383 1.00 0.00 C ATOM 464 CD2 LEU A 30 40.356 -3.417 -5.718 1.00 0.00 C ATOM 0 H LEU A 30 42.576 -0.123 -4.720 1.00 0.00 H new ATOM 0 HA LEU A 30 44.285 -2.190 -3.632 1.00 0.00 H new ATOM 0 HB2 LEU A 30 42.254 -3.199 -3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 30 41.537 -1.785 -4.204 1.00 0.00 H new ATOM 0 HG LEU A 30 42.339 -2.998 -6.468 1.00 0.00 H new ATOM 0 HD11 LEU A 30 42.078 -5.458 -6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 30 43.444 -4.872 -5.272 1.00 0.00 H new ATOM 0 HD13 LEU A 30 41.900 -5.284 -4.489 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.071 -4.015 -6.583 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.905 -3.840 -4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 30 40.005 -2.394 -5.853 1.00 0.00 H new ATOM 476 N SER A 31 44.938 -1.683 -6.601 1.00 0.00 N ATOM 477 CA SER A 31 45.676 -2.202 -7.793 1.00 0.00 C ATOM 478 C SER A 31 46.499 -3.447 -7.428 1.00 0.00 C ATOM 479 O SER A 31 46.455 -4.444 -8.120 1.00 0.00 O ATOM 480 CB SER A 31 46.613 -1.117 -8.318 1.00 0.00 C ATOM 481 OG SER A 31 46.544 -1.086 -9.739 1.00 0.00 O ATOM 0 H SER A 31 44.873 -0.667 -6.542 1.00 0.00 H new ATOM 0 HA SER A 31 44.950 -2.476 -8.558 1.00 0.00 H new ATOM 0 HB2 SER A 31 46.332 -0.147 -7.907 1.00 0.00 H new ATOM 0 HB3 SER A 31 47.635 -1.316 -7.996 1.00 0.00 H new ATOM 0 HG SER A 31 47.143 -0.389 -10.080 1.00 0.00 H new ATOM 487 N PRO A 32 47.233 -3.337 -6.355 1.00 0.00 N ATOM 488 CA PRO A 32 48.138 -4.391 -5.785 1.00 0.00 C ATOM 489 C PRO A 32 47.380 -5.316 -4.823 1.00 0.00 C ATOM 490 O PRO A 32 47.666 -6.493 -4.728 1.00 0.00 O ATOM 491 CB PRO A 32 49.220 -3.619 -5.042 1.00 0.00 C ATOM 492 CG PRO A 32 48.626 -2.269 -4.687 1.00 0.00 C ATOM 493 CD PRO A 32 47.322 -2.127 -5.473 1.00 0.00 C ATOM 0 HA PRO A 32 48.547 -5.034 -6.564 1.00 0.00 H new ATOM 0 HB2 PRO A 32 49.530 -4.154 -4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 32 50.107 -3.500 -5.664 1.00 0.00 H new ATOM 0 HG2 PRO A 32 48.438 -2.201 -3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 32 49.318 -1.466 -4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 32 46.466 -2.071 -4.801 1.00 0.00 H new ATOM 0 HD3 PRO A 32 47.322 -1.212 -6.066 1.00 0.00 H new ATOM 501 N ALA A 33 46.424 -4.797 -4.105 1.00 0.00 N ATOM 502 CA ALA A 33 45.658 -5.647 -3.144 1.00 0.00 C ATOM 503 C ALA A 33 44.987 -6.802 -3.878 1.00 0.00 C ATOM 504 O ALA A 33 44.529 -7.738 -3.273 1.00 0.00 O ATOM 505 CB ALA A 33 44.578 -4.805 -2.484 1.00 0.00 C ATOM 0 H ALA A 33 46.137 -3.819 -4.140 1.00 0.00 H new ATOM 0 HA ALA A 33 46.348 -6.041 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 33 44.016 -5.420 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 33 45.040 -3.974 -1.950 1.00 0.00 H new ATOM 0 HB3 ALA A 33 43.903 -4.416 -3.246 1.00 0.00 H new