USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00833) USER MOD Single : A 23 ASN : amide:sc= -10.3! C(o=-10!,f=-22!) USER MOD Single : A 26 SER OG : rot 84:sc= 0.376 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.00703 X(o=0.007,f=0) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 13.515 -2.058 1.825 1.00 0.00 N ATOM 198 CA LYS A 13 12.752 -3.155 2.405 1.00 0.00 C ATOM 199 C LYS A 13 11.826 -2.649 3.503 1.00 0.00 C ATOM 200 O LYS A 13 10.709 -3.144 3.661 1.00 0.00 O ATOM 201 CB LYS A 13 13.688 -4.226 2.967 1.00 0.00 C ATOM 202 CG LYS A 13 14.730 -4.709 1.972 1.00 0.00 C ATOM 203 CD LYS A 13 14.091 -5.450 0.809 1.00 0.00 C ATOM 204 CE LYS A 13 14.805 -5.151 -0.499 1.00 0.00 C ATOM 205 NZ LYS A 13 13.933 -5.404 -1.679 1.00 0.00 N ATOM 0 HA LYS A 13 12.147 -3.597 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 13 14.195 -3.828 3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.094 -5.077 3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 13 15.296 -3.857 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.439 -5.365 2.477 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.115 -6.523 1.002 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.042 -5.165 0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.131 -4.111 -0.505 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.702 -5.766 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.457 -5.188 -2.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.642 -6.403 -1.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.089 -4.798 -1.623 1.00 0.00 H new ATOM 219 N ALA A 14 12.288 -1.658 4.258 1.00 0.00 N ATOM 220 CA ALA A 14 11.485 -1.093 5.333 1.00 0.00 C ATOM 221 C ALA A 14 10.435 -0.151 4.771 1.00 0.00 C ATOM 222 O ALA A 14 9.256 -0.242 5.110 1.00 0.00 O ATOM 223 CB ALA A 14 12.369 -0.372 6.339 1.00 0.00 C ATOM 0 H ALA A 14 13.208 -1.233 4.146 1.00 0.00 H new ATOM 0 HA ALA A 14 10.976 -1.908 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.751 0.043 7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.084 -1.076 6.765 1.00 0.00 H new ATOM 0 HB3 ALA A 14 12.907 0.434 5.839 1.00 0.00 H new ATOM 229 N VAL A 15 10.869 0.741 3.895 1.00 0.00 N ATOM 230 CA VAL A 15 9.962 1.686 3.268 1.00 0.00 C ATOM 231 C VAL A 15 9.167 0.995 2.170 1.00 0.00 C ATOM 232 O VAL A 15 8.101 1.462 1.769 1.00 0.00 O ATOM 233 CB VAL A 15 10.718 2.890 2.673 1.00 0.00 C ATOM 234 CG1 VAL A 15 9.741 3.945 2.179 1.00 0.00 C ATOM 235 CG2 VAL A 15 11.676 3.480 3.698 1.00 0.00 C ATOM 0 H VAL A 15 11.842 0.830 3.603 1.00 0.00 H new ATOM 0 HA VAL A 15 9.286 2.055 4.039 1.00 0.00 H new ATOM 0 HB VAL A 15 11.302 2.542 1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.294 4.787 1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.100 3.515 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.127 4.290 3.011 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.201 4.329 3.259 1.00 0.00 H new ATOM 0 HG22 VAL A 15 11.115 3.812 4.572 1.00 0.00 H new ATOM 0 HG23 VAL A 15 12.400 2.722 3.998 1.00 0.00 H new ATOM 245 N GLY A 16 9.690 -0.134 1.697 1.00 0.00 N ATOM 246 CA GLY A 16 9.013 -0.885 0.661 1.00 0.00 C ATOM 247 C GLY A 16 7.881 -1.723 1.216 1.00 0.00 C ATOM 248 O GLY A 16 6.880 -1.956 0.538 1.00 0.00 O ATOM 0 H GLY A 16 10.570 -0.539 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.621 -0.197 -0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.729 -1.533 0.156 1.00 0.00 H new ATOM 252 N LYS A 17 8.037 -2.174 2.459 1.00 0.00 N ATOM 253 CA LYS A 17 7.016 -2.987 3.104 1.00 0.00 C ATOM 254 C LYS A 17 5.840 -2.127 3.544 1.00 0.00 C ATOM 255 O LYS A 17 4.682 -2.494 3.346 1.00 0.00 O ATOM 256 CB LYS A 17 7.605 -3.730 4.304 1.00 0.00 C ATOM 257 CG LYS A 17 7.507 -5.244 4.194 1.00 0.00 C ATOM 258 CD LYS A 17 8.657 -5.821 3.383 1.00 0.00 C ATOM 259 CE LYS A 17 9.312 -6.992 4.100 1.00 0.00 C ATOM 260 NZ LYS A 17 8.379 -8.142 4.259 1.00 0.00 N ATOM 0 H LYS A 17 8.858 -1.990 3.035 1.00 0.00 H new ATOM 0 HA LYS A 17 6.656 -3.719 2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.652 -3.450 4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.091 -3.406 5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.508 -5.683 5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.560 -5.515 3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.290 -6.148 2.410 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.399 -5.044 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.191 -7.313 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.659 -6.668 5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.875 -8.930 4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.568 -7.853 4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.041 -8.447 3.324 1.00 0.00 H new ATOM 274 N GLY A 18 6.141 -0.976 4.130 1.00 0.00 N ATOM 275 CA GLY A 18 5.090 -0.083 4.571 1.00 0.00 C ATOM 276 C GLY A 18 4.301 0.469 3.404 1.00 0.00 C ATOM 277 O GLY A 18 3.090 0.677 3.500 1.00 0.00 O ATOM 0 H GLY A 18 7.090 -0.646 4.307 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.419 -0.615 5.245 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.525 0.740 5.138 1.00 0.00 H new ATOM 281 N LEU A 19 4.994 0.700 2.294 1.00 0.00 N ATOM 282 CA LEU A 19 4.364 1.226 1.091 1.00 0.00 C ATOM 283 C LEU A 19 3.319 0.254 0.562 1.00 0.00 C ATOM 284 O LEU A 19 2.210 0.655 0.210 1.00 0.00 O ATOM 285 CB LEU A 19 5.421 1.508 0.018 1.00 0.00 C ATOM 286 CG LEU A 19 4.959 1.307 -1.428 1.00 0.00 C ATOM 287 CD1 LEU A 19 3.684 2.091 -1.695 1.00 0.00 C ATOM 288 CD2 LEU A 19 6.057 1.720 -2.398 1.00 0.00 C ATOM 0 H LEU A 19 5.996 0.530 2.204 1.00 0.00 H new ATOM 0 HA LEU A 19 3.865 2.161 1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.765 2.536 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.280 0.863 0.200 1.00 0.00 H new ATOM 0 HG LEU A 19 4.746 0.249 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.371 1.936 -2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.898 1.748 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.868 3.152 -1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.713 1.571 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.300 2.772 -2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.945 1.113 -2.222 1.00 0.00 H new ATOM 300 N ARG A 20 3.674 -1.024 0.512 1.00 0.00 N ATOM 301 CA ARG A 20 2.750 -2.037 0.028 1.00 0.00 C ATOM 302 C ARG A 20 1.518 -2.090 0.913 1.00 0.00 C ATOM 303 O ARG A 20 0.388 -1.996 0.435 1.00 0.00 O ATOM 304 CB ARG A 20 3.426 -3.409 -0.024 1.00 0.00 C ATOM 305 CG ARG A 20 3.347 -4.077 -1.389 1.00 0.00 C ATOM 306 CD ARG A 20 3.494 -3.066 -2.515 1.00 0.00 C ATOM 307 NE ARG A 20 4.226 -3.614 -3.653 1.00 0.00 N ATOM 308 CZ ARG A 20 5.490 -4.020 -3.590 1.00 0.00 C ATOM 309 NH1 ARG A 20 6.157 -3.947 -2.446 1.00 0.00 N ATOM 310 NH2 ARG A 20 6.086 -4.503 -4.672 1.00 0.00 N ATOM 0 H ARG A 20 4.586 -1.379 0.798 1.00 0.00 H new ATOM 0 HA ARG A 20 2.446 -1.768 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.473 -3.299 0.257 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.963 -4.061 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.130 -4.831 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.393 -4.595 -1.487 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.506 -2.742 -2.842 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.012 -2.182 -2.143 1.00 0.00 H new ATOM 0 HE ARG A 20 3.740 -3.690 -4.547 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.700 -3.579 -1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.127 -4.259 -2.400 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.574 -4.563 -5.552 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.056 -4.815 -4.624 1.00 0.00 H new ATOM 324 N ALA A 21 1.736 -2.222 2.210 1.00 0.00 N ATOM 325 CA ALA A 21 0.631 -2.265 3.149 1.00 0.00 C ATOM 326 C ALA A 21 -0.334 -1.125 2.862 1.00 0.00 C ATOM 327 O ALA A 21 -1.538 -1.242 3.091 1.00 0.00 O ATOM 328 CB ALA A 21 1.141 -2.193 4.579 1.00 0.00 C ATOM 0 H ALA A 21 2.661 -2.301 2.633 1.00 0.00 H new ATOM 0 HA ALA A 21 0.102 -3.210 3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.297 -2.227 5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.802 -3.038 4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.690 -1.263 4.723 1.00 0.00 H new ATOM 334 N ILE A 22 0.203 -0.025 2.340 1.00 0.00 N ATOM 335 CA ILE A 22 -0.613 1.129 2.002 1.00 0.00 C ATOM 336 C ILE A 22 -1.321 0.906 0.670 1.00 0.00 C ATOM 337 O ILE A 22 -2.383 1.477 0.417 1.00 0.00 O ATOM 338 CB ILE A 22 0.227 2.419 1.923 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.717 2.820 3.316 1.00 0.00 C ATOM 340 CG2 ILE A 22 -0.586 3.544 1.298 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.285 2.540 4.415 1.00 0.00 C ATOM 0 H ILE A 22 1.198 0.088 2.144 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.350 1.248 2.796 1.00 0.00 H new ATOM 0 HB ILE A 22 1.096 2.231 1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.642 2.286 3.534 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.956 3.884 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.021 4.448 1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.891 3.257 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.471 3.734 1.905 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.131 2.850 5.374 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.203 3.095 4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.506 1.473 4.443 1.00 0.00 H new ATOM 353 N ASN A 23 -0.737 0.058 -0.176 1.00 0.00 N ATOM 354 CA ASN A 23 -1.329 -0.244 -1.467 1.00 0.00 C ATOM 355 C ASN A 23 -2.434 -1.249 -1.299 1.00 0.00 C ATOM 356 O ASN A 23 -3.552 -1.066 -1.781 1.00 0.00 O ATOM 357 CB ASN A 23 -0.275 -0.775 -2.431 1.00 0.00 C ATOM 358 CG ASN A 23 -0.104 -2.283 -2.374 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.774 -2.799 -1.683 1.00 0.00 O ATOM 360 ND2 ASN A 23 -0.942 -2.998 -3.115 1.00 0.00 N ATOM 0 H ASN A 23 0.140 -0.427 0.013 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.742 0.674 -1.885 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.545 -0.486 -3.447 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.681 -0.301 -2.209 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.872 -4.016 -3.126 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.656 -2.530 -3.673 1.00 0.00 H new ATOM 367 N ILE A 24 -2.115 -2.292 -0.577 1.00 0.00 N ATOM 368 CA ILE A 24 -3.071 -3.325 -0.292 1.00 0.00 C ATOM 369 C ILE A 24 -4.274 -2.691 0.381 1.00 0.00 C ATOM 370 O ILE A 24 -5.416 -3.112 0.191 1.00 0.00 O ATOM 371 CB ILE A 24 -2.435 -4.413 0.603 1.00 0.00 C ATOM 372 CG1 ILE A 24 -2.572 -5.772 -0.069 1.00 0.00 C ATOM 373 CG2 ILE A 24 -3.037 -4.419 1.998 1.00 0.00 C ATOM 374 CD1 ILE A 24 -2.219 -5.720 -1.536 1.00 0.00 C ATOM 0 H ILE A 24 -1.191 -2.447 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.389 -3.810 -1.215 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.376 -4.185 0.724 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.925 -6.491 0.434 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.595 -6.130 0.044 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.563 -5.198 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.873 -3.450 2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.107 -4.614 1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.332 -6.712 -1.973 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.883 -5.022 -2.046 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.187 -5.388 -1.650 1.00 0.00 H new ATOM 386 N ALA A 25 -3.993 -1.653 1.156 1.00 0.00 N ATOM 387 CA ALA A 25 -5.027 -0.925 1.851 1.00 0.00 C ATOM 388 C ALA A 25 -5.670 0.089 0.917 1.00 0.00 C ATOM 389 O ALA A 25 -6.759 0.595 1.185 1.00 0.00 O ATOM 390 CB ALA A 25 -4.462 -0.235 3.083 1.00 0.00 C ATOM 0 H ALA A 25 -3.049 -1.300 1.315 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.790 -1.631 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.258 0.308 3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.042 -0.981 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.681 0.463 2.783 1.00 0.00 H new ATOM 396 N SER A 26 -4.985 0.378 -0.189 1.00 0.00 N ATOM 397 CA SER A 26 -5.490 1.330 -1.170 1.00 0.00 C ATOM 398 C SER A 26 -6.404 0.636 -2.172 1.00 0.00 C ATOM 399 O SER A 26 -7.322 1.248 -2.718 1.00 0.00 O ATOM 400 CB SER A 26 -4.332 2.011 -1.899 1.00 0.00 C ATOM 401 OG SER A 26 -3.971 3.225 -1.262 1.00 0.00 O ATOM 0 H SER A 26 -4.082 -0.033 -0.425 1.00 0.00 H new ATOM 0 HA SER A 26 -6.067 2.089 -0.642 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.472 1.342 -1.927 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.615 2.209 -2.933 1.00 0.00 H new ATOM 0 HG SER A 26 -3.364 3.035 -0.516 1.00 0.00 H new ATOM 407 N THR A 27 -6.150 -0.647 -2.406 1.00 0.00 N ATOM 408 CA THR A 27 -6.955 -1.425 -3.339 1.00 0.00 C ATOM 409 C THR A 27 -8.258 -1.864 -2.682 1.00 0.00 C ATOM 410 O THR A 27 -9.303 -1.928 -3.331 1.00 0.00 O ATOM 411 CB THR A 27 -6.178 -2.648 -3.825 1.00 0.00 C ATOM 412 OG1 THR A 27 -5.023 -2.255 -4.544 1.00 0.00 O ATOM 413 CG2 THR A 27 -6.991 -3.556 -4.723 1.00 0.00 C ATOM 0 H THR A 27 -5.394 -1.169 -1.963 1.00 0.00 H new ATOM 0 HA THR A 27 -7.189 -0.794 -4.196 1.00 0.00 H new ATOM 0 HB THR A 27 -5.913 -3.199 -2.923 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.538 -3.052 -4.845 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.380 -4.404 -5.032 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.865 -3.917 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.314 -3.002 -5.604 1.00 0.00 H new ATOM 421 N ALA A 28 -8.188 -2.161 -1.388 1.00 0.00 N ATOM 422 CA ALA A 28 -9.363 -2.589 -0.639 1.00 0.00 C ATOM 423 C ALA A 28 -10.325 -1.425 -0.425 1.00 0.00 C ATOM 424 O ALA A 28 -11.530 -1.623 -0.269 1.00 0.00 O ATOM 425 CB ALA A 28 -8.951 -3.184 0.699 1.00 0.00 C ATOM 0 H ALA A 28 -7.331 -2.113 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.876 -3.355 -1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.840 -3.499 1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.305 -4.045 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.413 -2.435 1.280 1.00 0.00 H new ATOM 431 N ASN A 29 -9.784 -0.210 -0.421 1.00 0.00 N ATOM 432 CA ASN A 29 -10.595 0.985 -0.227 1.00 0.00 C ATOM 433 C ASN A 29 -11.553 1.183 -1.395 1.00 0.00 C ATOM 434 O ASN A 29 -12.769 1.249 -1.211 1.00 0.00 O ATOM 435 CB ASN A 29 -9.699 2.215 -0.068 1.00 0.00 C ATOM 436 CG ASN A 29 -9.786 2.820 1.320 1.00 0.00 C ATOM 437 OD1 ASN A 29 -10.314 3.917 1.500 1.00 0.00 O ATOM 438 ND2 ASN A 29 -9.266 2.104 2.311 1.00 0.00 N ATOM 0 H ASN A 29 -8.789 -0.028 -0.550 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.182 0.855 0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.666 1.937 -0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.982 2.965 -0.806 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.295 2.459 3.267 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.838 1.199 2.116 1.00 0.00 H new ATOM 445 N ASP A 30 -10.997 1.272 -2.596 1.00 0.00 N ATOM 446 CA ASP A 30 -11.801 1.456 -3.798 1.00 0.00 C ATOM 447 C ASP A 30 -12.778 0.298 -3.969 1.00 0.00 C ATOM 448 O ASP A 30 -13.864 0.463 -4.524 1.00 0.00 O ATOM 449 CB ASP A 30 -10.899 1.570 -5.030 1.00 0.00 C ATOM 450 CG ASP A 30 -10.887 2.971 -5.610 1.00 0.00 C ATOM 451 OD1 ASP A 30 -11.143 3.930 -4.852 1.00 0.00 O ATOM 452 OD2 ASP A 30 -10.623 3.109 -6.823 1.00 0.00 O ATOM 0 H ASP A 30 -9.992 1.220 -2.764 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.370 2.380 -3.693 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.883 1.282 -4.761 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.238 0.867 -5.791 1.00 0.00 H new ATOM 457 N VAL A 31 -12.385 -0.873 -3.478 1.00 0.00 N ATOM 458 CA VAL A 31 -13.225 -2.060 -3.565 1.00 0.00 C ATOM 459 C VAL A 31 -14.377 -1.980 -2.575 1.00 0.00 C ATOM 460 O VAL A 31 -15.534 -2.207 -2.929 1.00 0.00 O ATOM 461 CB VAL A 31 -12.418 -3.342 -3.291 1.00 0.00 C ATOM 462 CG1 VAL A 31 -13.333 -4.556 -3.283 1.00 0.00 C ATOM 463 CG2 VAL A 31 -11.311 -3.504 -4.320 1.00 0.00 C ATOM 0 H VAL A 31 -11.489 -1.024 -3.015 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.618 -2.100 -4.581 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.957 -3.258 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.745 -5.453 -3.088 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.086 -4.439 -2.504 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.824 -4.648 -4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.751 -4.415 -4.111 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.747 -3.567 -5.317 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.640 -2.646 -4.271 1.00 0.00 H new ATOM 473 N PHE A 32 -14.051 -1.649 -1.332 1.00 0.00 N ATOM 474 CA PHE A 32 -15.058 -1.529 -0.285 1.00 0.00 C ATOM 475 C PHE A 32 -16.020 -0.393 -0.602 1.00 0.00 C ATOM 476 O PHE A 32 -17.126 -0.330 -0.065 1.00 0.00 O ATOM 477 CB PHE A 32 -14.391 -1.287 1.069 1.00 0.00 C ATOM 478 CG PHE A 32 -15.343 -0.817 2.131 1.00 0.00 C ATOM 479 CD1 PHE A 32 -16.530 -1.492 2.363 1.00 0.00 C ATOM 480 CD2 PHE A 32 -15.049 0.300 2.896 1.00 0.00 C ATOM 481 CE1 PHE A 32 -17.407 -1.061 3.341 1.00 0.00 C ATOM 482 CE2 PHE A 32 -15.922 0.735 3.874 1.00 0.00 C ATOM 483 CZ PHE A 32 -17.103 0.054 4.097 1.00 0.00 C ATOM 0 H PHE A 32 -13.097 -1.459 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 32 -15.620 -2.462 -0.239 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -13.916 -2.210 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.600 -0.547 0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -16.773 -2.364 1.774 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.127 0.836 2.726 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -18.329 -1.596 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -15.681 1.607 4.464 1.00 0.00 H new ATOM 0 HZ PHE A 32 -17.787 0.393 4.861 1.00 0.00 H new