USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -6.62! C(o=-6.6!,f=-6.3!) USER MOD Single : A 26 SER OG : rot 56:sc= 1.19 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.052 X(o=0.052,f=0) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.266 -0.932 -2.321 1.00 0.00 N ATOM 198 CA LYS A 13 -12.351 -0.440 -3.347 1.00 0.00 C ATOM 199 C LYS A 13 -11.680 0.847 -2.886 1.00 0.00 C ATOM 200 O LYS A 13 -10.588 1.189 -3.339 1.00 0.00 O ATOM 201 CB LYS A 13 -13.083 -0.209 -4.673 1.00 0.00 C ATOM 202 CG LYS A 13 -14.309 0.681 -4.555 1.00 0.00 C ATOM 203 CD LYS A 13 -13.999 2.114 -4.957 1.00 0.00 C ATOM 204 CE LYS A 13 -13.747 2.231 -6.451 1.00 0.00 C ATOM 205 NZ LYS A 13 -14.014 3.608 -6.953 1.00 0.00 N ATOM 0 HA LYS A 13 -11.586 -1.199 -3.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.390 0.237 -5.386 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.385 -1.173 -5.083 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.106 0.289 -5.187 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.677 0.661 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.831 2.760 -4.676 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.124 2.465 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.714 1.960 -6.667 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.381 1.521 -6.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.830 3.646 -7.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.007 3.858 -6.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.391 4.283 -6.464 1.00 0.00 H new ATOM 219 N ALA A 14 -12.338 1.552 -1.970 1.00 0.00 N ATOM 220 CA ALA A 14 -11.801 2.795 -1.435 1.00 0.00 C ATOM 221 C ALA A 14 -10.618 2.510 -0.525 1.00 0.00 C ATOM 222 O ALA A 14 -9.563 3.133 -0.642 1.00 0.00 O ATOM 223 CB ALA A 14 -12.879 3.564 -0.687 1.00 0.00 C ATOM 0 H ALA A 14 -13.243 1.282 -1.584 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.457 3.411 -2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.459 4.490 -0.294 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.698 3.797 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.253 2.957 0.137 1.00 0.00 H new ATOM 229 N VAL A 15 -10.795 1.548 0.370 1.00 0.00 N ATOM 230 CA VAL A 15 -9.734 1.162 1.285 1.00 0.00 C ATOM 231 C VAL A 15 -8.582 0.543 0.509 1.00 0.00 C ATOM 232 O VAL A 15 -7.414 0.839 0.763 1.00 0.00 O ATOM 233 CB VAL A 15 -10.224 0.155 2.339 1.00 0.00 C ATOM 234 CG1 VAL A 15 -9.050 -0.403 3.127 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.243 0.800 3.265 1.00 0.00 C ATOM 0 H VAL A 15 -11.662 1.022 0.481 1.00 0.00 H new ATOM 0 HA VAL A 15 -9.404 2.064 1.800 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.713 -0.673 1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.415 -1.114 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.363 -0.907 2.448 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.530 0.412 3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.577 0.071 4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.786 1.649 3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -12.098 1.144 2.682 1.00 0.00 H new ATOM 245 N GLY A 16 -8.927 -0.310 -0.450 1.00 0.00 N ATOM 246 CA GLY A 16 -7.919 -0.955 -1.267 1.00 0.00 C ATOM 247 C GLY A 16 -7.073 0.052 -2.017 1.00 0.00 C ATOM 248 O GLY A 16 -5.908 -0.204 -2.318 1.00 0.00 O ATOM 0 H GLY A 16 -9.888 -0.566 -0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.278 -1.569 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.402 -1.625 -1.978 1.00 0.00 H new ATOM 252 N LYS A 17 -7.664 1.207 -2.315 1.00 0.00 N ATOM 253 CA LYS A 17 -6.961 2.266 -3.028 1.00 0.00 C ATOM 254 C LYS A 17 -6.005 2.995 -2.092 1.00 0.00 C ATOM 255 O LYS A 17 -4.805 3.078 -2.354 1.00 0.00 O ATOM 256 CB LYS A 17 -7.968 3.248 -3.638 1.00 0.00 C ATOM 257 CG LYS A 17 -7.422 4.654 -3.832 1.00 0.00 C ATOM 258 CD LYS A 17 -7.727 5.535 -2.632 1.00 0.00 C ATOM 259 CE LYS A 17 -8.345 6.859 -3.053 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.413 7.999 -2.838 1.00 0.00 N ATOM 0 H LYS A 17 -8.629 1.432 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.377 1.819 -3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.298 2.861 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.847 3.296 -2.996 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.344 4.610 -3.989 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.857 5.095 -4.729 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.408 5.012 -1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.809 5.722 -2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.624 6.811 -4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.262 7.028 -2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.871 8.883 -3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.167 8.061 -1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.549 7.851 -3.397 1.00 0.00 H new ATOM 274 N GLY A 18 -6.545 3.511 -0.997 1.00 0.00 N ATOM 275 CA GLY A 18 -5.726 4.217 -0.030 1.00 0.00 C ATOM 276 C GLY A 18 -4.654 3.326 0.562 1.00 0.00 C ATOM 277 O GLY A 18 -3.579 3.795 0.935 1.00 0.00 O ATOM 0 H GLY A 18 -7.535 3.454 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.259 5.077 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.359 4.603 0.769 1.00 0.00 H new ATOM 281 N LEU A 19 -4.950 2.032 0.643 1.00 0.00 N ATOM 282 CA LEU A 19 -4.006 1.065 1.187 1.00 0.00 C ATOM 283 C LEU A 19 -2.895 0.775 0.186 1.00 0.00 C ATOM 284 O LEU A 19 -1.717 0.731 0.542 1.00 0.00 O ATOM 285 CB LEU A 19 -4.727 -0.235 1.556 1.00 0.00 C ATOM 286 CG LEU A 19 -3.854 -1.493 1.529 1.00 0.00 C ATOM 287 CD1 LEU A 19 -2.843 -1.467 2.665 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.719 -2.742 1.612 1.00 0.00 C ATOM 0 H LEU A 19 -5.837 1.630 0.338 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.563 1.492 2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.150 -0.127 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.562 -0.376 0.870 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.308 -1.513 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.232 -2.369 2.629 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.203 -0.591 2.562 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.369 -1.423 3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.083 -3.627 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.291 -2.727 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.404 -2.768 0.764 1.00 0.00 H new ATOM 300 N ARG A 20 -3.276 0.577 -1.071 1.00 0.00 N ATOM 301 CA ARG A 20 -2.304 0.289 -2.115 1.00 0.00 C ATOM 302 C ARG A 20 -1.372 1.472 -2.320 1.00 0.00 C ATOM 303 O ARG A 20 -0.175 1.297 -2.551 1.00 0.00 O ATOM 304 CB ARG A 20 -3.007 -0.079 -3.426 1.00 0.00 C ATOM 305 CG ARG A 20 -2.270 -1.131 -4.246 1.00 0.00 C ATOM 306 CD ARG A 20 -1.622 -2.186 -3.361 1.00 0.00 C ATOM 307 NE ARG A 20 -1.675 -3.516 -3.959 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.023 -3.852 -5.067 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.289 -2.952 -5.706 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.109 -5.088 -5.538 1.00 0.00 N ATOM 0 H ARG A 20 -4.245 0.611 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.707 -0.566 -1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.009 -0.444 -3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.125 0.821 -4.029 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.967 -1.611 -4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.506 -0.648 -4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.583 -1.914 -3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.124 -2.204 -2.394 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.244 -4.228 -3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.224 -1.999 -5.347 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.211 -3.212 -6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.676 -5.781 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.608 -5.346 -6.389 1.00 0.00 H new ATOM 324 N ALA A 21 -1.913 2.678 -2.211 1.00 0.00 N ATOM 325 CA ALA A 21 -1.101 3.873 -2.359 1.00 0.00 C ATOM 326 C ALA A 21 -0.081 3.926 -1.237 1.00 0.00 C ATOM 327 O ALA A 21 1.072 4.306 -1.442 1.00 0.00 O ATOM 328 CB ALA A 21 -1.970 5.123 -2.366 1.00 0.00 C ATOM 0 H ALA A 21 -2.900 2.852 -2.023 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.578 3.835 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.339 6.004 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.673 5.073 -3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.521 5.188 -1.428 1.00 0.00 H new ATOM 334 N ILE A 22 -0.511 3.501 -0.056 1.00 0.00 N ATOM 335 CA ILE A 22 0.366 3.456 1.098 1.00 0.00 C ATOM 336 C ILE A 22 1.423 2.381 0.886 1.00 0.00 C ATOM 337 O ILE A 22 2.450 2.361 1.559 1.00 0.00 O ATOM 338 CB ILE A 22 -0.413 3.146 2.390 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.316 4.322 2.767 1.00 0.00 C ATOM 340 CG2 ILE A 22 0.550 2.824 3.520 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.582 5.446 3.464 1.00 0.00 C ATOM 0 H ILE A 22 -1.463 3.183 0.124 1.00 0.00 H new ATOM 0 HA ILE A 22 0.831 4.436 1.206 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.044 2.275 2.216 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.788 4.711 1.865 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.115 3.963 3.416 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.013 2.607 4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.151 1.956 3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.204 3.678 3.695 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.283 6.246 3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.133 5.072 4.384 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.199 5.831 2.809 1.00 0.00 H new ATOM 353 N ASN A 23 1.148 1.483 -0.061 1.00 0.00 N ATOM 354 CA ASN A 23 2.059 0.395 -0.381 1.00 0.00 C ATOM 355 C ASN A 23 3.303 0.913 -1.084 1.00 0.00 C ATOM 356 O ASN A 23 4.407 0.840 -0.545 1.00 0.00 O ATOM 357 CB ASN A 23 1.330 -0.645 -1.237 1.00 0.00 C ATOM 358 CG ASN A 23 1.910 -0.846 -2.629 1.00 0.00 C ATOM 359 OD1 ASN A 23 3.062 -1.253 -2.781 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.111 -0.562 -3.650 1.00 0.00 N ATOM 0 H ASN A 23 0.295 1.493 -0.620 1.00 0.00 H new ATOM 0 HA ASN A 23 2.387 -0.078 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.343 -1.600 -0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.286 -0.348 -1.333 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.445 -0.679 -4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.163 -0.227 -3.478 1.00 0.00 H new ATOM 367 N ILE A 24 3.118 1.451 -2.282 1.00 0.00 N ATOM 368 CA ILE A 24 4.236 1.989 -3.027 1.00 0.00 C ATOM 369 C ILE A 24 4.863 3.107 -2.223 1.00 0.00 C ATOM 370 O ILE A 24 6.018 3.477 -2.433 1.00 0.00 O ATOM 371 CB ILE A 24 3.826 2.507 -4.417 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.801 3.638 -4.297 1.00 0.00 C ATOM 373 CG2 ILE A 24 3.294 1.365 -5.269 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.362 3.183 -4.403 1.00 0.00 C ATOM 0 H ILE A 24 2.214 1.524 -2.750 1.00 0.00 H new ATOM 0 HA ILE A 24 4.951 1.183 -3.191 1.00 0.00 H new ATOM 0 HB ILE A 24 4.708 2.916 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.942 4.141 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.996 4.375 -5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.008 1.745 -6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.068 0.607 -5.386 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.424 0.923 -4.783 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.700 4.044 -4.308 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.201 2.707 -5.370 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.146 2.470 -3.607 1.00 0.00 H new ATOM 386 N ALA A 25 4.092 3.616 -1.266 1.00 0.00 N ATOM 387 CA ALA A 25 4.566 4.661 -0.390 1.00 0.00 C ATOM 388 C ALA A 25 5.324 4.037 0.770 1.00 0.00 C ATOM 389 O ALA A 25 6.186 4.670 1.380 1.00 0.00 O ATOM 390 CB ALA A 25 3.408 5.510 0.114 1.00 0.00 C ATOM 0 H ALA A 25 3.135 3.315 -1.084 1.00 0.00 H new ATOM 0 HA ALA A 25 5.237 5.317 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.789 6.291 0.772 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.896 5.967 -0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.708 4.881 0.664 1.00 0.00 H new ATOM 396 N SER A 26 5.002 2.775 1.059 1.00 0.00 N ATOM 397 CA SER A 26 5.665 2.052 2.136 1.00 0.00 C ATOM 398 C SER A 26 7.014 1.535 1.658 1.00 0.00 C ATOM 399 O SER A 26 8.006 1.591 2.384 1.00 0.00 O ATOM 400 CB SER A 26 4.793 0.892 2.622 1.00 0.00 C ATOM 401 OG SER A 26 3.808 1.342 3.535 1.00 0.00 O ATOM 0 H SER A 26 4.290 2.238 0.563 1.00 0.00 H new ATOM 0 HA SER A 26 5.822 2.735 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.311 0.413 1.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.419 0.138 3.100 1.00 0.00 H new ATOM 0 HG SER A 26 3.273 2.049 3.117 1.00 0.00 H new ATOM 407 N THR A 27 7.045 1.050 0.421 1.00 0.00 N ATOM 408 CA THR A 27 8.278 0.547 -0.165 1.00 0.00 C ATOM 409 C THR A 27 9.282 1.683 -0.304 1.00 0.00 C ATOM 410 O THR A 27 10.465 1.527 -0.002 1.00 0.00 O ATOM 411 CB THR A 27 8.000 -0.084 -1.533 1.00 0.00 C ATOM 412 OG1 THR A 27 8.933 -1.114 -1.810 1.00 0.00 O ATOM 413 CG2 THR A 27 8.055 0.903 -2.680 1.00 0.00 C ATOM 0 H THR A 27 6.232 0.995 -0.192 1.00 0.00 H new ATOM 0 HA THR A 27 8.694 -0.219 0.490 1.00 0.00 H new ATOM 0 HB THR A 27 6.985 -0.474 -1.463 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.737 -1.505 -2.687 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.848 0.385 -3.616 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.310 1.683 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.047 1.353 -2.726 1.00 0.00 H new ATOM 421 N ALA A 28 8.790 2.830 -0.758 1.00 0.00 N ATOM 422 CA ALA A 28 9.631 4.006 -0.936 1.00 0.00 C ATOM 423 C ALA A 28 10.442 4.292 0.321 1.00 0.00 C ATOM 424 O ALA A 28 11.619 4.642 0.247 1.00 0.00 O ATOM 425 CB ALA A 28 8.781 5.213 -1.303 1.00 0.00 C ATOM 0 H ALA A 28 7.811 2.970 -1.010 1.00 0.00 H new ATOM 0 HA ALA A 28 10.327 3.805 -1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.423 6.084 -1.433 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.248 5.013 -2.233 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.062 5.407 -0.507 1.00 0.00 H new ATOM 431 N ASN A 29 9.805 4.136 1.477 1.00 0.00 N ATOM 432 CA ASN A 29 10.474 4.374 2.749 1.00 0.00 C ATOM 433 C ASN A 29 11.531 3.309 3.004 1.00 0.00 C ATOM 434 O ASN A 29 12.725 3.606 3.073 1.00 0.00 O ATOM 435 CB ASN A 29 9.458 4.391 3.892 1.00 0.00 C ATOM 436 CG ASN A 29 8.893 5.776 4.141 1.00 0.00 C ATOM 437 OD1 ASN A 29 9.142 6.382 5.183 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.128 6.284 3.182 1.00 0.00 N ATOM 0 H ASN A 29 8.830 3.847 1.558 1.00 0.00 H new ATOM 0 HA ASN A 29 10.964 5.347 2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.643 3.705 3.661 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.933 4.026 4.803 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.720 7.212 3.293 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.948 5.746 2.334 1.00 0.00 H new ATOM 445 N ASP A 30 11.087 2.067 3.131 1.00 0.00 N ATOM 446 CA ASP A 30 11.999 0.956 3.364 1.00 0.00 C ATOM 447 C ASP A 30 13.122 0.977 2.337 1.00 0.00 C ATOM 448 O ASP A 30 14.272 0.672 2.649 1.00 0.00 O ATOM 449 CB ASP A 30 11.250 -0.376 3.295 1.00 0.00 C ATOM 450 CG ASP A 30 11.237 -1.101 4.626 1.00 0.00 C ATOM 451 OD1 ASP A 30 12.271 -1.072 5.327 1.00 0.00 O ATOM 452 OD2 ASP A 30 10.194 -1.697 4.968 1.00 0.00 O ATOM 0 H ASP A 30 10.103 1.803 3.077 1.00 0.00 H new ATOM 0 HA ASP A 30 12.427 1.062 4.361 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.225 -0.197 2.972 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.715 -1.013 2.542 1.00 0.00 H new ATOM 457 N VAL A 31 12.777 1.353 1.111 1.00 0.00 N ATOM 458 CA VAL A 31 13.752 1.430 0.033 1.00 0.00 C ATOM 459 C VAL A 31 14.853 2.420 0.380 1.00 0.00 C ATOM 460 O VAL A 31 16.038 2.095 0.325 1.00 0.00 O ATOM 461 CB VAL A 31 13.092 1.858 -1.291 1.00 0.00 C ATOM 462 CG1 VAL A 31 14.148 2.180 -2.336 1.00 0.00 C ATOM 463 CG2 VAL A 31 12.149 0.777 -1.792 1.00 0.00 C ATOM 0 H VAL A 31 11.828 1.609 0.840 1.00 0.00 H new ATOM 0 HA VAL A 31 14.178 0.434 -0.091 1.00 0.00 H new ATOM 0 HB VAL A 31 12.509 2.760 -1.108 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.662 2.480 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.779 2.993 -1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.762 1.298 -2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.692 1.098 -2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.707 -0.145 -1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.370 0.601 -1.050 1.00 0.00 H new ATOM 473 N PHE A 32 14.447 3.629 0.742 1.00 0.00 N ATOM 474 CA PHE A 32 15.391 4.679 1.105 1.00 0.00 C ATOM 475 C PHE A 32 16.337 4.208 2.204 1.00 0.00 C ATOM 476 O PHE A 32 17.444 4.726 2.348 1.00 0.00 O ATOM 477 CB PHE A 32 14.643 5.930 1.566 1.00 0.00 C ATOM 478 CG PHE A 32 15.538 7.117 1.768 1.00 0.00 C ATOM 479 CD1 PHE A 32 16.322 7.591 0.729 1.00 0.00 C ATOM 480 CD2 PHE A 32 15.597 7.758 2.995 1.00 0.00 C ATOM 481 CE1 PHE A 32 17.150 8.682 0.910 1.00 0.00 C ATOM 482 CE2 PHE A 32 16.424 8.850 3.182 1.00 0.00 C ATOM 483 CZ PHE A 32 17.201 9.313 2.138 1.00 0.00 C ATOM 0 H PHE A 32 13.467 3.908 0.792 1.00 0.00 H new ATOM 0 HA PHE A 32 15.981 4.920 0.221 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.880 6.181 0.829 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.125 5.711 2.500 1.00 0.00 H new ATOM 0 HD1 PHE A 32 16.286 7.102 -0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.990 7.401 3.814 1.00 0.00 H new ATOM 0 HE1 PHE A 32 17.757 9.041 0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.462 9.341 4.143 1.00 0.00 H new ATOM 0 HZ PHE A 32 17.847 10.167 2.281 1.00 0.00 H new