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 -68:sc= -0.842! USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 81:sc= 0.935 USER MOD ----------------------------------------------------------------- ATOM 225 N SER A 15 24.332 -5.431 9.433 1.00 0.00 N ATOM 226 CA SER A 15 25.579 -6.252 9.365 1.00 0.00 C ATOM 227 C SER A 15 26.750 -5.500 10.004 1.00 0.00 C ATOM 228 O SER A 15 27.406 -4.716 9.351 1.00 0.00 O ATOM 229 CB SER A 15 25.897 -6.542 7.901 1.00 0.00 C ATOM 230 OG SER A 15 27.307 -6.534 7.713 1.00 0.00 O ATOM 0 HA SER A 15 25.427 -7.184 9.909 1.00 0.00 H new ATOM 0 HB2 SER A 15 25.486 -7.510 7.613 1.00 0.00 H new ATOM 0 HB3 SER A 15 25.429 -5.794 7.261 1.00 0.00 H new ATOM 0 HG SER A 15 27.647 -5.622 7.828 1.00 0.00 H new ATOM 236 N PRO A 16 26.977 -5.770 11.263 1.00 0.00 N ATOM 237 CA PRO A 16 28.058 -5.176 12.113 1.00 0.00 C ATOM 238 C PRO A 16 29.323 -6.030 12.012 1.00 0.00 C ATOM 239 O PRO A 16 30.337 -5.598 11.499 1.00 0.00 O ATOM 240 CB PRO A 16 27.506 -5.201 13.532 1.00 0.00 C ATOM 241 CG PRO A 16 26.460 -6.300 13.570 1.00 0.00 C ATOM 242 CD PRO A 16 26.207 -6.731 12.123 1.00 0.00 C ATOM 0 HA PRO A 16 28.325 -4.166 11.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 28.300 -5.396 14.253 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.067 -4.238 13.794 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.808 -7.143 14.168 1.00 0.00 H new ATOM 0 HG3 PRO A 16 25.540 -5.940 14.031 1.00 0.00 H new ATOM 0 HD2 PRO A 16 26.540 -7.756 11.957 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.143 -6.699 11.887 1.00 0.00 H new ATOM 250 N GLN A 17 29.266 -7.244 12.486 1.00 0.00 N ATOM 251 CA GLN A 17 30.462 -8.128 12.402 1.00 0.00 C ATOM 252 C GLN A 17 30.901 -8.212 10.941 1.00 0.00 C ATOM 253 O GLN A 17 32.049 -7.988 10.603 1.00 0.00 O ATOM 254 CB GLN A 17 30.099 -9.525 12.911 1.00 0.00 C ATOM 255 CG GLN A 17 31.163 -10.009 13.898 1.00 0.00 C ATOM 256 CD GLN A 17 30.782 -11.395 14.418 1.00 0.00 C ATOM 257 OE1 GLN A 17 29.616 -11.730 14.492 1.00 0.00 O ATOM 258 NE2 GLN A 17 31.722 -12.221 14.784 1.00 0.00 N ATOM 0 H GLN A 17 28.446 -7.661 12.926 1.00 0.00 H new ATOM 0 HA GLN A 17 31.271 -7.726 13.012 1.00 0.00 H new ATOM 0 HB2 GLN A 17 29.123 -9.503 13.396 1.00 0.00 H new ATOM 0 HB3 GLN A 17 30.024 -10.219 12.074 1.00 0.00 H new ATOM 0 HG2 GLN A 17 32.137 -10.047 13.410 1.00 0.00 H new ATOM 0 HG3 GLN A 17 31.250 -9.308 14.728 1.00 0.00 H new ATOM 0 HE21 GLN A 17 32.701 -11.940 14.722 1.00 0.00 H new ATOM 0 HE22 GLN A 17 31.479 -13.148 15.132 1.00 0.00 H new ATOM 267 N VAL A 18 29.982 -8.521 10.073 1.00 0.00 N ATOM 268 CA VAL A 18 30.309 -8.613 8.624 1.00 0.00 C ATOM 269 C VAL A 18 30.779 -7.251 8.126 1.00 0.00 C ATOM 270 O VAL A 18 31.476 -7.152 7.146 1.00 0.00 O ATOM 271 CB VAL A 18 29.060 -9.025 7.859 1.00 0.00 C ATOM 272 CG1 VAL A 18 29.326 -8.929 6.356 1.00 0.00 C ATOM 273 CG2 VAL A 18 28.691 -10.464 8.225 1.00 0.00 C ATOM 0 H VAL A 18 29.009 -8.716 10.307 1.00 0.00 H new ATOM 0 HA VAL A 18 31.097 -9.350 8.469 1.00 0.00 H new ATOM 0 HB VAL A 18 28.236 -8.362 8.122 1.00 0.00 H new ATOM 0 HG11 VAL A 18 28.431 -9.224 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 18 29.587 -7.903 6.098 1.00 0.00 H new ATOM 0 HG13 VAL A 18 30.150 -9.591 6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 18 27.796 -10.761 7.678 1.00 0.00 H new ATOM 0 HG22 VAL A 18 29.514 -11.129 7.962 1.00 0.00 H new ATOM 0 HG23 VAL A 18 28.499 -10.529 9.296 1.00 0.00 H new ATOM 283 N LEU A 19 30.402 -6.198 8.794 1.00 0.00 N ATOM 284 CA LEU A 19 30.843 -4.842 8.354 1.00 0.00 C ATOM 285 C LEU A 19 32.369 -4.814 8.310 1.00 0.00 C ATOM 286 O LEU A 19 32.970 -4.554 7.285 1.00 0.00 O ATOM 287 CB LEU A 19 30.351 -3.791 9.354 1.00 0.00 C ATOM 288 CG LEU A 19 30.510 -2.394 8.752 1.00 0.00 C ATOM 289 CD1 LEU A 19 29.208 -1.982 8.064 1.00 0.00 C ATOM 290 CD2 LEU A 19 30.834 -1.393 9.864 1.00 0.00 C ATOM 0 H LEU A 19 29.809 -6.215 9.624 1.00 0.00 H new ATOM 0 HA LEU A 19 30.432 -4.623 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 19 29.306 -3.973 9.604 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.918 -3.864 10.282 1.00 0.00 H new ATOM 0 HG LEU A 19 31.320 -2.405 8.022 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.322 -0.986 7.635 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.974 -2.693 7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.398 -1.972 8.794 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.947 -0.397 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.024 -1.384 10.593 1.00 0.00 H new ATOM 0 HD23 LEU A 19 31.762 -1.684 10.356 1.00 0.00 H new ATOM 302 N ALA A 20 32.999 -5.092 9.418 1.00 0.00 N ATOM 303 CA ALA A 20 34.486 -5.096 9.452 1.00 0.00 C ATOM 304 C ALA A 20 35.005 -5.977 8.321 1.00 0.00 C ATOM 305 O ALA A 20 35.809 -5.564 7.513 1.00 0.00 O ATOM 306 CB ALA A 20 34.956 -5.675 10.786 1.00 0.00 C ATOM 0 H ALA A 20 32.545 -5.317 10.303 1.00 0.00 H new ATOM 0 HA ALA A 20 34.861 -4.079 9.337 1.00 0.00 H new ATOM 0 HB1 ALA A 20 36.046 -5.680 10.817 1.00 0.00 H new ATOM 0 HB2 ALA A 20 34.573 -5.064 11.603 1.00 0.00 H new ATOM 0 HB3 ALA A 20 34.585 -6.695 10.891 1.00 0.00 H new ATOM 312 N ALA A 21 34.541 -7.190 8.265 1.00 0.00 N ATOM 313 CA ALA A 21 34.986 -8.125 7.195 1.00 0.00 C ATOM 314 C ALA A 21 34.989 -7.402 5.848 1.00 0.00 C ATOM 315 O ALA A 21 35.961 -7.405 5.116 1.00 0.00 O ATOM 316 CB ALA A 21 34.001 -9.293 7.129 1.00 0.00 C ATOM 0 H ALA A 21 33.865 -7.580 8.921 1.00 0.00 H new ATOM 0 HA ALA A 21 35.991 -8.485 7.415 1.00 0.00 H new ATOM 0 HB1 ALA A 21 34.313 -9.988 6.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.983 -9.809 8.089 1.00 0.00 H new ATOM 0 HB3 ALA A 21 33.004 -8.916 6.901 1.00 0.00 H new ATOM 322 N VAL A 22 33.889 -6.797 5.525 1.00 0.00 N ATOM 323 CA VAL A 22 33.758 -6.069 4.231 1.00 0.00 C ATOM 324 C VAL A 22 34.944 -5.122 4.034 1.00 0.00 C ATOM 325 O VAL A 22 35.572 -5.110 2.994 1.00 0.00 O ATOM 326 CB VAL A 22 32.455 -5.263 4.241 1.00 0.00 C ATOM 327 CG1 VAL A 22 32.444 -4.284 3.066 1.00 0.00 C ATOM 328 CG2 VAL A 22 31.265 -6.218 4.116 1.00 0.00 C ATOM 0 H VAL A 22 33.055 -6.773 6.112 1.00 0.00 H new ATOM 0 HA VAL A 22 33.744 -6.789 3.413 1.00 0.00 H new ATOM 0 HB VAL A 22 32.383 -4.707 5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.516 -3.713 3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 22 33.290 -3.603 3.152 1.00 0.00 H new ATOM 0 HG13 VAL A 22 32.518 -4.838 2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.337 -5.646 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 22 31.341 -6.774 3.182 1.00 0.00 H new ATOM 0 HG23 VAL A 22 31.268 -6.915 4.954 1.00 0.00 H new ATOM 338 N ILE A 23 35.250 -4.320 5.016 1.00 0.00 N ATOM 339 CA ILE A 23 36.389 -3.369 4.871 1.00 0.00 C ATOM 340 C ILE A 23 37.703 -4.143 4.789 1.00 0.00 C ATOM 341 O ILE A 23 38.664 -3.685 4.207 1.00 0.00 O ATOM 342 CB ILE A 23 36.428 -2.429 6.076 1.00 0.00 C ATOM 343 CG1 ILE A 23 35.050 -1.790 6.272 1.00 0.00 C ATOM 344 CG2 ILE A 23 37.468 -1.334 5.835 1.00 0.00 C ATOM 345 CD1 ILE A 23 34.647 -1.886 7.745 1.00 0.00 C ATOM 0 H ILE A 23 34.762 -4.281 5.911 1.00 0.00 H new ATOM 0 HA ILE A 23 36.255 -2.788 3.959 1.00 0.00 H new ATOM 0 HB ILE A 23 36.696 -2.995 6.968 1.00 0.00 H new ATOM 0 HG12 ILE A 23 35.073 -0.747 5.958 1.00 0.00 H new ATOM 0 HG13 ILE A 23 34.312 -2.294 5.648 1.00 0.00 H new ATOM 0 HG21 ILE A 23 37.496 -0.664 6.694 1.00 0.00 H new ATOM 0 HG22 ILE A 23 38.449 -1.788 5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 23 37.201 -0.769 4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 23 33.666 -1.431 7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 23 34.607 -2.934 8.044 1.00 0.00 H new ATOM 0 HD13 ILE A 23 35.380 -1.362 8.358 1.00 0.00 H new ATOM 357 N PHE A 24 37.757 -5.311 5.360 1.00 0.00 N ATOM 358 CA PHE A 24 39.014 -6.106 5.299 1.00 0.00 C ATOM 359 C PHE A 24 39.422 -6.266 3.839 1.00 0.00 C ATOM 360 O PHE A 24 40.578 -6.149 3.491 1.00 0.00 O ATOM 361 CB PHE A 24 38.774 -7.485 5.913 1.00 0.00 C ATOM 362 CG PHE A 24 40.072 -8.038 6.452 1.00 0.00 C ATOM 363 CD1 PHE A 24 40.625 -7.513 7.626 1.00 0.00 C ATOM 364 CD2 PHE A 24 40.718 -9.080 5.778 1.00 0.00 C ATOM 365 CE1 PHE A 24 41.826 -8.031 8.125 1.00 0.00 C ATOM 366 CE2 PHE A 24 41.919 -9.598 6.277 1.00 0.00 C ATOM 367 CZ PHE A 24 42.473 -9.074 7.451 1.00 0.00 C ATOM 0 H PHE A 24 36.988 -5.750 5.866 1.00 0.00 H new ATOM 0 HA PHE A 24 39.803 -5.597 5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 24 38.038 -7.413 6.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 38.364 -8.161 5.163 1.00 0.00 H new ATOM 0 HD1 PHE A 24 40.126 -6.709 8.146 1.00 0.00 H new ATOM 0 HD2 PHE A 24 40.290 -9.485 4.873 1.00 0.00 H new ATOM 0 HE1 PHE A 24 42.254 -7.626 9.030 1.00 0.00 H new ATOM 0 HE2 PHE A 24 42.418 -10.402 5.756 1.00 0.00 H new ATOM 0 HZ PHE A 24 43.399 -9.474 7.837 1.00 0.00 H new ATOM 377 N ILE A 25 38.476 -6.527 2.981 1.00 0.00 N ATOM 378 CA ILE A 25 38.810 -6.683 1.539 1.00 0.00 C ATOM 379 C ILE A 25 39.089 -5.303 0.937 1.00 0.00 C ATOM 380 O ILE A 25 40.046 -5.120 0.212 1.00 0.00 O ATOM 381 CB ILE A 25 37.640 -7.338 0.805 1.00 0.00 C ATOM 382 CG1 ILE A 25 37.313 -8.679 1.466 1.00 0.00 C ATOM 383 CG2 ILE A 25 38.025 -7.570 -0.657 1.00 0.00 C ATOM 384 CD1 ILE A 25 35.929 -8.604 2.115 1.00 0.00 C ATOM 0 H ILE A 25 37.490 -6.639 3.215 1.00 0.00 H new ATOM 0 HA ILE A 25 39.693 -7.314 1.435 1.00 0.00 H new ATOM 0 HB ILE A 25 36.767 -6.687 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.336 -9.477 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.066 -8.920 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.192 -8.037 -1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 25 38.261 -6.615 -1.127 1.00 0.00 H new ATOM 0 HG23 ILE A 25 38.896 -8.223 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 25 35.696 -9.559 2.586 1.00 0.00 H new ATOM 0 HD12 ILE A 25 35.923 -7.817 2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 25 35.181 -8.383 1.353 1.00 0.00 H new ATOM 396 N TYR A 26 38.279 -4.320 1.243 1.00 0.00 N ATOM 397 CA TYR A 26 38.541 -2.961 0.691 1.00 0.00 C ATOM 398 C TYR A 26 39.938 -2.529 1.132 1.00 0.00 C ATOM 399 O TYR A 26 40.546 -1.645 0.561 1.00 0.00 O ATOM 400 CB TYR A 26 37.502 -1.972 1.229 1.00 0.00 C ATOM 401 CG TYR A 26 36.983 -1.125 0.092 1.00 0.00 C ATOM 402 CD1 TYR A 26 36.440 -1.738 -1.043 1.00 0.00 C ATOM 403 CD2 TYR A 26 37.048 0.271 0.171 1.00 0.00 C ATOM 404 CE1 TYR A 26 35.961 -0.955 -2.099 1.00 0.00 C ATOM 405 CE2 TYR A 26 36.570 1.055 -0.886 1.00 0.00 C ATOM 406 CZ TYR A 26 36.026 0.441 -2.021 1.00 0.00 C ATOM 407 OH TYR A 26 35.557 1.213 -3.064 1.00 0.00 O ATOM 0 H TYR A 26 37.458 -4.400 1.844 1.00 0.00 H new ATOM 0 HA TYR A 26 38.476 -2.979 -0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.680 -2.511 1.701 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.949 -1.338 1.995 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.391 -2.815 -1.104 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.467 0.743 1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 26 35.541 -1.428 -2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 26 36.621 2.132 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 26 35.676 2.162 -2.848 1.00 0.00 H new ATOM 417 N PHE A 27 40.446 -3.165 2.151 1.00 0.00 N ATOM 418 CA PHE A 27 41.799 -2.836 2.659 1.00 0.00 C ATOM 419 C PHE A 27 42.819 -3.719 1.945 1.00 0.00 C ATOM 420 O PHE A 27 43.936 -3.322 1.674 1.00 0.00 O ATOM 421 CB PHE A 27 41.839 -3.134 4.158 1.00 0.00 C ATOM 422 CG PHE A 27 42.687 -2.103 4.865 1.00 0.00 C ATOM 423 CD1 PHE A 27 43.658 -1.385 4.157 1.00 0.00 C ATOM 424 CD2 PHE A 27 42.501 -1.868 6.233 1.00 0.00 C ATOM 425 CE1 PHE A 27 44.443 -0.431 4.817 1.00 0.00 C ATOM 426 CE2 PHE A 27 43.286 -0.915 6.892 1.00 0.00 C ATOM 427 CZ PHE A 27 44.257 -0.196 6.184 1.00 0.00 C ATOM 0 H PHE A 27 39.969 -3.910 2.659 1.00 0.00 H new ATOM 0 HA PHE A 27 42.029 -1.786 2.480 1.00 0.00 H new ATOM 0 HB2 PHE A 27 40.828 -3.128 4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 27 42.245 -4.131 4.329 1.00 0.00 H new ATOM 0 HD1 PHE A 27 43.802 -1.567 3.102 1.00 0.00 H new ATOM 0 HD2 PHE A 27 41.752 -2.422 6.779 1.00 0.00 H new ATOM 0 HE1 PHE A 27 45.192 0.123 4.271 1.00 0.00 H new ATOM 0 HE2 PHE A 27 43.143 -0.734 7.947 1.00 0.00 H new ATOM 0 HZ PHE A 27 44.862 0.540 6.693 1.00 0.00 H new ATOM 437 N ALA A 28 42.431 -4.926 1.655 1.00 0.00 N ATOM 438 CA ALA A 28 43.347 -5.879 0.973 1.00 0.00 C ATOM 439 C ALA A 28 43.465 -5.534 -0.516 1.00 0.00 C ATOM 440 O ALA A 28 44.507 -5.128 -0.991 1.00 0.00 O ATOM 441 CB ALA A 28 42.778 -7.292 1.120 1.00 0.00 C ATOM 0 H ALA A 28 41.505 -5.299 1.864 1.00 0.00 H new ATOM 0 HA ALA A 28 44.337 -5.816 1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 28 43.439 -8.004 0.625 1.00 0.00 H new ATOM 0 HB2 ALA A 28 42.700 -7.545 2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 28 41.790 -7.336 0.663 1.00 0.00 H new ATOM 447 N ALA A 29 42.405 -5.711 -1.255 1.00 0.00 N ATOM 448 CA ALA A 29 42.439 -5.419 -2.717 1.00 0.00 C ATOM 449 C ALA A 29 42.827 -3.962 -2.966 1.00 0.00 C ATOM 450 O ALA A 29 43.765 -3.671 -3.680 1.00 0.00 O ATOM 451 CB ALA A 29 41.051 -5.668 -3.306 1.00 0.00 C ATOM 0 H ALA A 29 41.508 -6.049 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 29 43.178 -6.068 -3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 29 41.066 -5.457 -4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 29 40.769 -6.709 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 29 40.326 -5.016 -2.818 1.00 0.00 H new ATOM 457 N LEU A 30 42.096 -3.045 -2.401 1.00 0.00 N ATOM 458 CA LEU A 30 42.403 -1.603 -2.624 1.00 0.00 C ATOM 459 C LEU A 30 43.474 -1.123 -1.640 1.00 0.00 C ATOM 460 O LEU A 30 43.551 0.047 -1.321 1.00 0.00 O ATOM 461 CB LEU A 30 41.129 -0.780 -2.430 1.00 0.00 C ATOM 462 CG LEU A 30 40.312 -0.798 -3.723 1.00 0.00 C ATOM 463 CD1 LEU A 30 40.045 -2.246 -4.139 1.00 0.00 C ATOM 464 CD2 LEU A 30 38.981 -0.080 -3.494 1.00 0.00 C ATOM 0 H LEU A 30 41.298 -3.230 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 30 42.778 -1.475 -3.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 40.540 -1.189 -1.609 1.00 0.00 H new ATOM 0 HB3 LEU A 30 41.382 0.245 -2.161 1.00 0.00 H new ATOM 0 HG LEU A 30 40.869 -0.291 -4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.463 -2.258 -5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.993 -2.758 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 30 39.489 -2.754 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.398 -0.092 -4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.425 -0.587 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.170 0.952 -3.198 1.00 0.00 H new ATOM 476 N SER A 31 44.299 -2.007 -1.157 1.00 0.00 N ATOM 477 CA SER A 31 45.357 -1.586 -0.196 1.00 0.00 C ATOM 478 C SER A 31 46.365 -0.667 -0.894 1.00 0.00 C ATOM 479 O SER A 31 46.699 0.386 -0.388 1.00 0.00 O ATOM 480 CB SER A 31 46.081 -2.823 0.339 1.00 0.00 C ATOM 481 OG SER A 31 46.391 -2.631 1.713 1.00 0.00 O ATOM 0 H SER A 31 44.288 -3.001 -1.385 1.00 0.00 H new ATOM 0 HA SER A 31 44.894 -1.046 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 45.454 -3.706 0.216 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.994 -2.998 -0.230 1.00 0.00 H new ATOM 0 HG SER A 31 45.600 -2.826 2.257 1.00 0.00 H new ATOM 487 N PRO A 32 46.828 -1.110 -2.029 1.00 0.00 N ATOM 488 CA PRO A 32 47.833 -0.431 -2.909 1.00 0.00 C ATOM 489 C PRO A 32 47.146 0.467 -3.944 1.00 0.00 C ATOM 490 O PRO A 32 47.794 1.181 -4.683 1.00 0.00 O ATOM 491 CB PRO A 32 48.570 -1.568 -3.603 1.00 0.00 C ATOM 492 CG PRO A 32 47.628 -2.761 -3.598 1.00 0.00 C ATOM 493 CD PRO A 32 46.449 -2.397 -2.694 1.00 0.00 C ATOM 0 HA PRO A 32 48.500 0.214 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 32 48.839 -1.291 -4.622 1.00 0.00 H new ATOM 0 HB3 PRO A 32 49.498 -1.804 -3.082 1.00 0.00 H new ATOM 0 HG2 PRO A 32 47.285 -2.985 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 32 48.136 -3.652 -3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 32 45.533 -2.283 -3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 32 46.265 -3.179 -1.957 1.00 0.00 H new ATOM 501 N ALA A 33 45.845 0.439 -4.008 1.00 0.00 N ATOM 502 CA ALA A 33 45.134 1.292 -5.000 1.00 0.00 C ATOM 503 C ALA A 33 44.909 2.686 -4.412 1.00 0.00 C ATOM 504 O ALA A 33 44.812 3.665 -5.125 1.00 0.00 O ATOM 505 CB ALA A 33 43.785 0.659 -5.339 1.00 0.00 C ATOM 0 H ALA A 33 45.244 -0.136 -3.418 1.00 0.00 H new ATOM 0 HA ALA A 33 45.737 1.375 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 33 43.263 1.282 -6.065 1.00 0.00 H new ATOM 0 HB2 ALA A 33 43.944 -0.333 -5.761 1.00 0.00 H new ATOM 0 HB3 ALA A 33 43.184 0.576 -4.433 1.00 0.00 H new