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+ 170:sc= -0.0623 (180deg=-0.219) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -9.17! C(o=-9.2!,f=-16!) USER MOD Single : A 26 SER OG : rot 75:sc= 1.12 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -5.57! C(o=-5.6!,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -14.178 -1.781 0.878 1.00 0.00 N ATOM 198 CA LYS A 13 -13.530 -2.945 0.289 1.00 0.00 C ATOM 199 C LYS A 13 -12.343 -2.516 -0.565 1.00 0.00 C ATOM 200 O LYS A 13 -11.292 -3.157 -0.553 1.00 0.00 O ATOM 201 CB LYS A 13 -14.526 -3.739 -0.559 1.00 0.00 C ATOM 202 CG LYS A 13 -15.878 -3.930 0.108 1.00 0.00 C ATOM 203 CD LYS A 13 -15.735 -4.501 1.511 1.00 0.00 C ATOM 204 CE LYS A 13 -15.989 -6.000 1.530 1.00 0.00 C ATOM 205 NZ LYS A 13 -15.061 -6.731 0.625 1.00 0.00 N ATOM 0 HA LYS A 13 -13.170 -3.583 1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.669 -3.227 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.100 -4.717 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -16.399 -2.974 0.155 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -16.491 -4.598 -0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.733 -4.296 1.888 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -16.436 -4.003 2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.875 -6.375 2.547 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -17.018 -6.198 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.149 -7.754 0.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.301 -6.518 -0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.083 -6.432 0.816 1.00 0.00 H new ATOM 219 N ALA A 14 -12.514 -1.418 -1.297 1.00 0.00 N ATOM 220 CA ALA A 14 -11.451 -0.896 -2.146 1.00 0.00 C ATOM 221 C ALA A 14 -10.279 -0.427 -1.297 1.00 0.00 C ATOM 222 O ALA A 14 -9.136 -0.821 -1.523 1.00 0.00 O ATOM 223 CB ALA A 14 -11.967 0.238 -3.018 1.00 0.00 C ATOM 0 H ALA A 14 -13.377 -0.875 -1.318 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.107 -1.698 -2.800 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.157 0.613 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.775 -0.129 -3.651 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.339 1.043 -2.385 1.00 0.00 H new ATOM 229 N VAL A 15 -10.576 0.403 -0.305 1.00 0.00 N ATOM 230 CA VAL A 15 -9.548 0.909 0.592 1.00 0.00 C ATOM 231 C VAL A 15 -8.839 -0.251 1.279 1.00 0.00 C ATOM 232 O VAL A 15 -7.671 -0.149 1.653 1.00 0.00 O ATOM 233 CB VAL A 15 -10.140 1.845 1.663 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.034 2.599 2.386 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.132 2.814 1.037 1.00 0.00 C ATOM 0 H VAL A 15 -11.518 0.739 -0.103 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.839 1.478 -0.009 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.672 1.237 2.394 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.472 3.255 3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.365 1.888 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.471 3.196 1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.539 3.467 1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.626 3.416 0.283 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.942 2.254 0.570 1.00 0.00 H new ATOM 245 N GLY A 16 -9.558 -1.362 1.428 1.00 0.00 N ATOM 246 CA GLY A 16 -8.987 -2.539 2.054 1.00 0.00 C ATOM 247 C GLY A 16 -7.941 -3.191 1.175 1.00 0.00 C ATOM 248 O GLY A 16 -6.793 -3.361 1.587 1.00 0.00 O ATOM 0 H GLY A 16 -10.527 -1.466 1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.539 -2.262 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.779 -3.256 2.270 1.00 0.00 H new ATOM 252 N LYS A 17 -8.331 -3.542 -0.048 1.00 0.00 N ATOM 253 CA LYS A 17 -7.405 -4.158 -0.985 1.00 0.00 C ATOM 254 C LYS A 17 -6.260 -3.197 -1.276 1.00 0.00 C ATOM 255 O LYS A 17 -5.141 -3.616 -1.574 1.00 0.00 O ATOM 256 CB LYS A 17 -8.120 -4.545 -2.282 1.00 0.00 C ATOM 257 CG LYS A 17 -8.357 -3.378 -3.226 1.00 0.00 C ATOM 258 CD LYS A 17 -7.103 -3.035 -4.014 1.00 0.00 C ATOM 259 CE LYS A 17 -7.322 -3.203 -5.508 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.268 -4.633 -5.920 1.00 0.00 N ATOM 0 H LYS A 17 -9.276 -3.410 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.005 -5.068 -0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.531 -5.303 -2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.079 -5.000 -2.035 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.165 -3.624 -3.915 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.679 -2.507 -2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.808 -2.007 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.282 -3.675 -3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.289 -2.782 -5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.564 -2.640 -6.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.422 -4.705 -6.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.336 -5.028 -5.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.008 -5.166 -5.421 1.00 0.00 H new ATOM 274 N GLY A 18 -6.548 -1.903 -1.166 1.00 0.00 N ATOM 275 CA GLY A 18 -5.533 -0.895 -1.396 1.00 0.00 C ATOM 276 C GLY A 18 -4.507 -0.877 -0.283 1.00 0.00 C ATOM 277 O GLY A 18 -3.350 -0.518 -0.498 1.00 0.00 O ATOM 0 H GLY A 18 -7.468 -1.536 -0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.036 -1.088 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.003 0.085 -1.475 1.00 0.00 H new ATOM 281 N LEU A 19 -4.935 -1.283 0.910 1.00 0.00 N ATOM 282 CA LEU A 19 -4.049 -1.333 2.064 1.00 0.00 C ATOM 283 C LEU A 19 -3.024 -2.440 1.870 1.00 0.00 C ATOM 284 O LEU A 19 -1.822 -2.231 2.035 1.00 0.00 O ATOM 285 CB LEU A 19 -4.854 -1.557 3.353 1.00 0.00 C ATOM 286 CG LEU A 19 -4.716 -2.944 3.993 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.322 -3.128 4.576 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.774 -3.142 5.067 1.00 0.00 C ATOM 0 H LEU A 19 -5.892 -1.582 1.100 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.528 -0.380 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.549 -0.808 4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.908 -1.381 3.136 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.866 -3.697 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.243 -4.118 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.580 -3.029 3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.143 -2.369 5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.661 -4.131 5.511 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.655 -2.382 5.839 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.765 -3.055 4.622 1.00 0.00 H new ATOM 300 N ARG A 20 -3.516 -3.615 1.500 1.00 0.00 N ATOM 301 CA ARG A 20 -2.652 -4.758 1.259 1.00 0.00 C ATOM 302 C ARG A 20 -1.502 -4.341 0.355 1.00 0.00 C ATOM 303 O ARG A 20 -0.332 -4.469 0.715 1.00 0.00 O ATOM 304 CB ARG A 20 -3.455 -5.906 0.629 1.00 0.00 C ATOM 305 CG ARG A 20 -2.685 -6.720 -0.404 1.00 0.00 C ATOM 306 CD ARG A 20 -1.387 -7.268 0.169 1.00 0.00 C ATOM 307 NE ARG A 20 -1.564 -7.788 1.522 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.887 -9.048 1.795 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.058 -9.923 0.813 1.00 0.00 N ATOM 310 NH2 ARG A 20 -2.038 -9.436 3.053 1.00 0.00 N ATOM 0 H ARG A 20 -4.509 -3.799 1.361 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.244 -5.112 2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.793 -6.574 1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.347 -5.493 0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.306 -7.545 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.466 -6.096 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.011 -8.061 -0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.634 -6.480 0.179 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.432 -7.146 2.304 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.942 -9.630 -0.157 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.306 -10.889 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.906 -8.768 3.812 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.286 -10.403 3.262 1.00 0.00 H new ATOM 324 N ALA A 21 -1.847 -3.831 -0.818 1.00 0.00 N ATOM 325 CA ALA A 21 -0.848 -3.383 -1.775 1.00 0.00 C ATOM 326 C ALA A 21 0.151 -2.450 -1.108 1.00 0.00 C ATOM 327 O ALA A 21 1.344 -2.485 -1.404 1.00 0.00 O ATOM 328 CB ALA A 21 -1.520 -2.692 -2.950 1.00 0.00 C ATOM 0 H ALA A 21 -2.812 -3.717 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.307 -4.254 -2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.762 -2.361 -3.660 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.198 -3.389 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.083 -1.830 -2.592 1.00 0.00 H new ATOM 334 N ILE A 22 -0.342 -1.628 -0.192 1.00 0.00 N ATOM 335 CA ILE A 22 0.511 -0.703 0.533 1.00 0.00 C ATOM 336 C ILE A 22 1.416 -1.469 1.485 1.00 0.00 C ATOM 337 O ILE A 22 2.399 -0.934 1.998 1.00 0.00 O ATOM 338 CB ILE A 22 -0.320 0.320 1.331 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.012 1.299 0.382 1.00 0.00 C ATOM 340 CG2 ILE A 22 0.562 1.065 2.320 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.263 1.922 0.962 1.00 0.00 C ATOM 0 H ILE A 22 -1.328 -1.584 0.065 1.00 0.00 H new ATOM 0 HA ILE A 22 1.113 -0.163 -0.198 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.086 -0.216 1.892 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.312 2.091 0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.269 0.778 -0.540 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.041 1.784 2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.011 0.355 3.014 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.349 1.592 1.781 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.701 2.605 0.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.982 1.139 1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.009 2.472 1.868 1.00 0.00 H new ATOM 353 N ASN A 23 1.074 -2.732 1.713 1.00 0.00 N ATOM 354 CA ASN A 23 1.845 -3.588 2.595 1.00 0.00 C ATOM 355 C ASN A 23 3.084 -4.102 1.884 1.00 0.00 C ATOM 356 O ASN A 23 4.211 -3.782 2.262 1.00 0.00 O ATOM 357 CB ASN A 23 0.964 -4.738 3.096 1.00 0.00 C ATOM 358 CG ASN A 23 1.365 -6.112 2.586 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.657 -6.723 1.787 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.507 -6.603 3.049 1.00 0.00 N ATOM 0 H ASN A 23 0.261 -3.184 1.294 1.00 0.00 H new ATOM 0 HA ASN A 23 2.179 -3.013 3.459 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.988 -4.748 4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.067 -4.543 2.802 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.829 -7.521 2.743 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.064 -6.062 3.711 1.00 0.00 H new ATOM 367 N ILE A 24 2.866 -4.880 0.836 1.00 0.00 N ATOM 368 CA ILE A 24 3.970 -5.408 0.063 1.00 0.00 C ATOM 369 C ILE A 24 4.745 -4.243 -0.522 1.00 0.00 C ATOM 370 O ILE A 24 5.931 -4.354 -0.838 1.00 0.00 O ATOM 371 CB ILE A 24 3.494 -6.378 -1.045 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.190 -5.645 -2.356 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.266 -7.146 -0.577 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.900 -4.861 -2.319 1.00 0.00 C ATOM 0 H ILE A 24 1.941 -5.156 0.506 1.00 0.00 H new ATOM 0 HA ILE A 24 4.616 -5.992 0.718 1.00 0.00 H new ATOM 0 HB ILE A 24 4.307 -7.078 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.012 -4.967 -2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.142 -6.371 -3.167 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.940 -7.825 -1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.514 -7.719 0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.464 -6.445 -0.348 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.747 -4.367 -3.279 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.068 -5.538 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.952 -4.111 -1.530 1.00 0.00 H new ATOM 386 N ALA A 25 4.060 -3.106 -0.625 1.00 0.00 N ATOM 387 CA ALA A 25 4.668 -1.895 -1.127 1.00 0.00 C ATOM 388 C ALA A 25 5.387 -1.178 0.007 1.00 0.00 C ATOM 389 O ALA A 25 6.334 -0.425 -0.219 1.00 0.00 O ATOM 390 CB ALA A 25 3.620 -0.987 -1.754 1.00 0.00 C ATOM 0 H ALA A 25 3.079 -3.007 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 25 5.391 -2.156 -1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.099 -0.081 -2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.136 -1.507 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.873 -0.722 -1.005 1.00 0.00 H new ATOM 396 N SER A 26 4.933 -1.432 1.237 1.00 0.00 N ATOM 397 CA SER A 26 5.541 -0.819 2.413 1.00 0.00 C ATOM 398 C SER A 26 6.864 -1.496 2.740 1.00 0.00 C ATOM 399 O SER A 26 7.762 -0.885 3.320 1.00 0.00 O ATOM 400 CB SER A 26 4.596 -0.903 3.614 1.00 0.00 C ATOM 401 OG SER A 26 3.825 0.279 3.741 1.00 0.00 O ATOM 0 H SER A 26 4.151 -2.055 1.440 1.00 0.00 H new ATOM 0 HA SER A 26 5.729 0.232 2.192 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.934 -1.762 3.501 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.174 -1.064 4.524 1.00 0.00 H new ATOM 0 HG SER A 26 3.123 0.287 3.057 1.00 0.00 H new ATOM 407 N THR A 27 6.982 -2.760 2.350 1.00 0.00 N ATOM 408 CA THR A 27 8.200 -3.520 2.584 1.00 0.00 C ATOM 409 C THR A 27 9.159 -3.326 1.417 1.00 0.00 C ATOM 410 O THR A 27 10.375 -3.446 1.566 1.00 0.00 O ATOM 411 CB THR A 27 7.876 -5.005 2.760 1.00 0.00 C ATOM 412 OG1 THR A 27 7.282 -5.242 4.024 1.00 0.00 O ATOM 413 CG2 THR A 27 9.090 -5.902 2.649 1.00 0.00 C ATOM 0 H THR A 27 6.247 -3.279 1.870 1.00 0.00 H new ATOM 0 HA THR A 27 8.672 -3.159 3.498 1.00 0.00 H new ATOM 0 HB THR A 27 7.190 -5.248 1.948 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.081 -6.197 4.117 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.788 -6.941 2.784 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.543 -5.780 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.814 -5.632 3.418 1.00 0.00 H new ATOM 421 N ALA A 28 8.593 -3.017 0.255 1.00 0.00 N ATOM 422 CA ALA A 28 9.382 -2.795 -0.947 1.00 0.00 C ATOM 423 C ALA A 28 10.055 -1.427 -0.915 1.00 0.00 C ATOM 424 O ALA A 28 11.124 -1.240 -1.496 1.00 0.00 O ATOM 425 CB ALA A 28 8.505 -2.926 -2.183 1.00 0.00 C ATOM 0 H ALA A 28 7.587 -2.915 0.122 1.00 0.00 H new ATOM 0 HA ALA A 28 10.163 -3.554 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.107 -2.758 -3.076 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.074 -3.927 -2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.704 -2.188 -2.141 1.00 0.00 H new ATOM 431 N ASN A 29 9.429 -0.469 -0.231 1.00 0.00 N ATOM 432 CA ASN A 29 9.990 0.874 -0.135 1.00 0.00 C ATOM 433 C ASN A 29 11.225 0.872 0.759 1.00 0.00 C ATOM 434 O ASN A 29 12.247 1.475 0.428 1.00 0.00 O ATOM 435 CB ASN A 29 8.945 1.865 0.391 1.00 0.00 C ATOM 436 CG ASN A 29 8.894 1.925 1.906 1.00 0.00 C ATOM 437 OD1 ASN A 29 9.908 2.148 2.567 1.00 0.00 O ATOM 438 ND2 ASN A 29 7.703 1.737 2.463 1.00 0.00 N ATOM 0 H ASN A 29 8.544 -0.598 0.259 1.00 0.00 H new ATOM 0 HA ASN A 29 10.286 1.193 -1.134 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.166 2.859 0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.963 1.584 0.011 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.603 1.775 3.477 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.889 1.555 1.876 1.00 0.00 H new ATOM 445 N ASP A 30 11.129 0.175 1.884 1.00 0.00 N ATOM 446 CA ASP A 30 12.244 0.079 2.817 1.00 0.00 C ATOM 447 C ASP A 30 13.398 -0.669 2.167 1.00 0.00 C ATOM 448 O ASP A 30 14.560 -0.281 2.295 1.00 0.00 O ATOM 449 CB ASP A 30 11.808 -0.633 4.100 1.00 0.00 C ATOM 450 CG ASP A 30 12.943 -0.793 5.091 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.202 0.160 5.857 1.00 0.00 O ATOM 452 OD2 ASP A 30 13.571 -1.872 5.106 1.00 0.00 O ATOM 0 H ASP A 30 10.292 -0.331 2.172 1.00 0.00 H new ATOM 0 HA ASP A 30 12.573 1.085 3.076 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.999 -0.070 4.567 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.409 -1.616 3.848 1.00 0.00 H new ATOM 457 N VAL A 31 13.060 -1.734 1.451 1.00 0.00 N ATOM 458 CA VAL A 31 14.051 -2.537 0.753 1.00 0.00 C ATOM 459 C VAL A 31 14.739 -1.702 -0.315 1.00 0.00 C ATOM 460 O VAL A 31 15.966 -1.679 -0.419 1.00 0.00 O ATOM 461 CB VAL A 31 13.398 -3.764 0.088 1.00 0.00 C ATOM 462 CG1 VAL A 31 14.348 -4.414 -0.905 1.00 0.00 C ATOM 463 CG2 VAL A 31 12.949 -4.761 1.141 1.00 0.00 C ATOM 0 H VAL A 31 12.101 -2.062 1.339 1.00 0.00 H new ATOM 0 HA VAL A 31 14.782 -2.879 1.486 1.00 0.00 H new ATOM 0 HB VAL A 31 12.519 -3.428 -0.463 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.863 -5.278 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.612 -3.695 -1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.251 -4.736 -0.387 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.490 -5.622 0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.811 -5.089 1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.223 -4.289 1.803 1.00 0.00 H new ATOM 473 N PHE A 32 13.925 -1.011 -1.101 1.00 0.00 N ATOM 474 CA PHE A 32 14.422 -0.154 -2.169 1.00 0.00 C ATOM 475 C PHE A 32 15.572 0.715 -1.677 1.00 0.00 C ATOM 476 O PHE A 32 16.568 0.900 -2.375 1.00 0.00 O ATOM 477 CB PHE A 32 13.292 0.733 -2.695 1.00 0.00 C ATOM 478 CG PHE A 32 13.245 0.827 -4.192 1.00 0.00 C ATOM 479 CD1 PHE A 32 14.414 0.892 -4.931 1.00 0.00 C ATOM 480 CD2 PHE A 32 12.031 0.852 -4.858 1.00 0.00 C ATOM 481 CE1 PHE A 32 14.373 0.980 -6.310 1.00 0.00 C ATOM 482 CE2 PHE A 32 11.983 0.940 -6.236 1.00 0.00 C ATOM 483 CZ PHE A 32 13.156 1.004 -6.963 1.00 0.00 C ATOM 0 H PHE A 32 12.909 -1.028 -1.018 1.00 0.00 H new ATOM 0 HA PHE A 32 14.789 -0.790 -2.975 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.340 0.345 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.405 1.735 -2.280 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.368 0.874 -4.425 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.111 0.802 -4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.291 1.030 -6.876 1.00 0.00 H new ATOM 0 HE2 PHE A 32 11.030 0.959 -6.744 1.00 0.00 H new ATOM 0 HZ PHE A 32 13.122 1.073 -8.040 1.00 0.00 H new