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= -10.6! C(o=-11!,f=-19!) USER MOD Single : A 26 SER OG : rot 55:sc= 1.14 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.135 -0.623 2.397 1.00 0.00 N ATOM 198 CA LYS A 13 -12.007 -1.528 2.218 1.00 0.00 C ATOM 199 C LYS A 13 -11.286 -1.230 0.910 1.00 0.00 C ATOM 200 O LYS A 13 -10.103 -1.537 0.757 1.00 0.00 O ATOM 201 CB LYS A 13 -12.480 -2.982 2.235 1.00 0.00 C ATOM 202 CG LYS A 13 -13.145 -3.390 3.541 1.00 0.00 C ATOM 203 CD LYS A 13 -12.198 -3.242 4.722 1.00 0.00 C ATOM 204 CE LYS A 13 -12.899 -2.620 5.920 1.00 0.00 C ATOM 205 NZ LYS A 13 -11.934 -1.994 6.865 1.00 0.00 N ATOM 0 HA LYS A 13 -11.312 -1.375 3.044 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.182 -3.137 1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.627 -3.635 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.031 -2.777 3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.481 -4.424 3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.802 -4.219 4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.348 -2.623 4.434 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.609 -1.868 5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.474 -3.385 6.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.452 -1.582 7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.272 -2.716 7.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.403 -1.246 6.374 1.00 0.00 H new ATOM 219 N ALA A 14 -12.005 -0.626 -0.032 1.00 0.00 N ATOM 220 CA ALA A 14 -11.429 -0.283 -1.324 1.00 0.00 C ATOM 221 C ALA A 14 -10.427 0.853 -1.183 1.00 0.00 C ATOM 222 O ALA A 14 -9.324 0.793 -1.726 1.00 0.00 O ATOM 223 CB ALA A 14 -12.523 0.087 -2.313 1.00 0.00 C ATOM 0 H ALA A 14 -12.985 -0.365 0.077 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.900 -1.156 -1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.075 0.341 -3.274 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.200 -0.758 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.080 0.944 -1.935 1.00 0.00 H new ATOM 229 N VAL A 15 -10.813 1.883 -0.438 1.00 0.00 N ATOM 230 CA VAL A 15 -9.942 3.024 -0.212 1.00 0.00 C ATOM 231 C VAL A 15 -8.775 2.626 0.680 1.00 0.00 C ATOM 232 O VAL A 15 -7.651 3.095 0.500 1.00 0.00 O ATOM 233 CB VAL A 15 -10.700 4.194 0.440 1.00 0.00 C ATOM 234 CG1 VAL A 15 -11.398 5.036 -0.618 1.00 0.00 C ATOM 235 CG2 VAL A 15 -11.695 3.679 1.467 1.00 0.00 C ATOM 0 H VAL A 15 -11.723 1.949 0.018 1.00 0.00 H new ATOM 0 HA VAL A 15 -9.572 3.350 -1.184 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.978 4.828 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.928 5.858 -0.137 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.658 5.437 -1.310 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -12.109 4.417 -1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -12.221 4.520 1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.414 3.021 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.164 3.126 2.242 1.00 0.00 H new ATOM 245 N GLY A 16 -9.052 1.746 1.638 1.00 0.00 N ATOM 246 CA GLY A 16 -8.017 1.283 2.542 1.00 0.00 C ATOM 247 C GLY A 16 -6.993 0.415 1.839 1.00 0.00 C ATOM 248 O GLY A 16 -5.800 0.487 2.134 1.00 0.00 O ATOM 0 H GLY A 16 -9.976 1.346 1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.517 2.142 2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.473 0.719 3.356 1.00 0.00 H new ATOM 252 N LYS A 17 -7.460 -0.405 0.902 1.00 0.00 N ATOM 253 CA LYS A 17 -6.575 -1.285 0.152 1.00 0.00 C ATOM 254 C LYS A 17 -5.677 -0.477 -0.777 1.00 0.00 C ATOM 255 O LYS A 17 -4.513 -0.819 -0.983 1.00 0.00 O ATOM 256 CB LYS A 17 -7.392 -2.298 -0.652 1.00 0.00 C ATOM 257 CG LYS A 17 -7.768 -3.539 0.141 1.00 0.00 C ATOM 258 CD LYS A 17 -6.548 -4.386 0.457 1.00 0.00 C ATOM 259 CE LYS A 17 -6.941 -5.746 1.014 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.660 -5.850 2.472 1.00 0.00 N ATOM 0 H LYS A 17 -8.445 -0.477 0.646 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.945 -1.824 0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.302 -1.816 -1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.821 -2.597 -1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.259 -3.245 1.069 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.487 -4.131 -0.426 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.953 -4.520 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.919 -3.864 1.178 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.002 -5.919 0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.397 -6.527 0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.942 -6.791 2.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.643 -5.710 2.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.199 -5.121 2.982 1.00 0.00 H new ATOM 274 N GLY A 18 -6.224 0.601 -1.328 1.00 0.00 N ATOM 275 CA GLY A 18 -5.456 1.446 -2.221 1.00 0.00 C ATOM 276 C GLY A 18 -4.273 2.085 -1.521 1.00 0.00 C ATOM 277 O GLY A 18 -3.164 2.109 -2.055 1.00 0.00 O ATOM 0 H GLY A 18 -7.185 0.904 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.101 0.854 -3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.101 2.225 -2.627 1.00 0.00 H new ATOM 281 N LEU A 19 -4.512 2.597 -0.318 1.00 0.00 N ATOM 282 CA LEU A 19 -3.461 3.234 0.466 1.00 0.00 C ATOM 283 C LEU A 19 -2.348 2.241 0.771 1.00 0.00 C ATOM 284 O LEU A 19 -1.160 2.544 0.628 1.00 0.00 O ATOM 285 CB LEU A 19 -4.037 3.787 1.774 1.00 0.00 C ATOM 286 CG LEU A 19 -3.932 2.851 2.984 1.00 0.00 C ATOM 287 CD1 LEU A 19 -2.509 2.834 3.522 1.00 0.00 C ATOM 288 CD2 LEU A 19 -4.909 3.274 4.071 1.00 0.00 C ATOM 0 H LEU A 19 -5.426 2.583 0.135 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.048 4.057 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.525 4.720 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.087 4.031 1.615 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.191 1.842 2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.453 2.165 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.830 2.485 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.223 3.841 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.821 2.599 4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.681 4.291 4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.926 3.235 3.681 1.00 0.00 H new ATOM 300 N ARG A 20 -2.745 1.047 1.185 1.00 0.00 N ATOM 301 CA ARG A 20 -1.792 0.006 1.505 1.00 0.00 C ATOM 302 C ARG A 20 -0.959 -0.315 0.277 1.00 0.00 C ATOM 303 O ARG A 20 0.267 -0.395 0.348 1.00 0.00 O ATOM 304 CB ARG A 20 -2.529 -1.236 2.026 1.00 0.00 C ATOM 305 CG ARG A 20 -1.657 -2.477 2.186 1.00 0.00 C ATOM 306 CD ARG A 20 -1.164 -3.018 0.850 1.00 0.00 C ATOM 307 NE ARG A 20 -2.191 -2.938 -0.190 1.00 0.00 N ATOM 308 CZ ARG A 20 -2.348 -3.847 -1.151 1.00 0.00 C ATOM 309 NH1 ARG A 20 -1.552 -4.907 -1.214 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.309 -3.695 -2.053 1.00 0.00 N ATOM 0 H ARG A 20 -3.722 0.779 1.306 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.120 0.349 2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.977 -0.997 2.990 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.346 -1.469 1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.800 -2.237 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.224 -3.252 2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.285 -2.456 0.534 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.853 -4.055 0.972 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.824 -2.138 -0.178 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.812 -5.031 -0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.680 -5.598 -1.954 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.925 -2.884 -2.010 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.431 -4.390 -2.790 1.00 0.00 H new ATOM 324 N ALA A 21 -1.627 -0.490 -0.854 1.00 0.00 N ATOM 325 CA ALA A 21 -0.936 -0.791 -2.095 1.00 0.00 C ATOM 326 C ALA A 21 0.128 0.258 -2.362 1.00 0.00 C ATOM 327 O ALA A 21 1.171 -0.028 -2.947 1.00 0.00 O ATOM 328 CB ALA A 21 -1.919 -0.866 -3.252 1.00 0.00 C ATOM 0 H ALA A 21 -2.642 -0.429 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.453 -1.764 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.381 -1.092 -4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.651 -1.650 -3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.431 0.091 -3.357 1.00 0.00 H new ATOM 334 N ILE A 22 -0.135 1.475 -1.907 1.00 0.00 N ATOM 335 CA ILE A 22 0.811 2.560 -2.077 1.00 0.00 C ATOM 336 C ILE A 22 1.933 2.429 -1.059 1.00 0.00 C ATOM 337 O ILE A 22 2.997 3.028 -1.213 1.00 0.00 O ATOM 338 CB ILE A 22 0.132 3.942 -1.938 1.00 0.00 C ATOM 339 CG1 ILE A 22 -0.690 4.256 -3.191 1.00 0.00 C ATOM 340 CG2 ILE A 22 1.169 5.031 -1.699 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.016 4.924 -2.894 1.00 0.00 C ATOM 0 H ILE A 22 -0.993 1.732 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 22 1.218 2.492 -3.086 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.536 3.912 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.106 4.902 -3.846 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.873 3.330 -3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.669 5.995 -1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.718 4.815 -0.783 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.863 5.063 -2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.544 5.117 -3.828 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.620 4.270 -2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.840 5.867 -2.375 1.00 0.00 H new ATOM 353 N ASN A 23 1.699 1.621 -0.023 1.00 0.00 N ATOM 354 CA ASN A 23 2.713 1.406 0.999 1.00 0.00 C ATOM 355 C ASN A 23 3.663 0.308 0.567 1.00 0.00 C ATOM 356 O ASN A 23 4.874 0.512 0.483 1.00 0.00 O ATOM 357 CB ASN A 23 2.073 1.066 2.346 1.00 0.00 C ATOM 358 CG ASN A 23 1.887 -0.421 2.576 1.00 0.00 C ATOM 359 OD1 ASN A 23 0.770 -0.930 2.546 1.00 0.00 O ATOM 360 ND2 ASN A 23 2.988 -1.125 2.817 1.00 0.00 N ATOM 0 H ASN A 23 0.827 1.113 0.126 1.00 0.00 H new ATOM 0 HA ASN A 23 3.277 2.330 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.692 1.473 3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.103 1.559 2.412 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.925 -2.129 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.896 -0.662 2.833 1.00 0.00 H new ATOM 367 N ILE A 24 3.102 -0.848 0.263 1.00 0.00 N ATOM 368 CA ILE A 24 3.893 -1.962 -0.198 1.00 0.00 C ATOM 369 C ILE A 24 4.707 -1.497 -1.386 1.00 0.00 C ATOM 370 O ILE A 24 5.800 -1.999 -1.655 1.00 0.00 O ATOM 371 CB ILE A 24 3.009 -3.151 -0.605 1.00 0.00 C ATOM 372 CG1 ILE A 24 1.982 -2.709 -1.646 1.00 0.00 C ATOM 373 CG2 ILE A 24 2.321 -3.747 0.614 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.573 -2.527 -3.025 1.00 0.00 C ATOM 0 H ILE A 24 2.101 -1.035 0.329 1.00 0.00 H new ATOM 0 HA ILE A 24 4.541 -2.301 0.610 1.00 0.00 H new ATOM 0 HB ILE A 24 3.640 -3.922 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.183 -3.448 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.529 -1.771 -1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.699 -4.588 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 24 3.073 -4.092 1.324 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.697 -2.988 1.087 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.792 -2.213 -3.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.353 -1.767 -2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.001 -3.470 -3.365 1.00 0.00 H new ATOM 386 N ALA A 25 4.163 -0.499 -2.079 1.00 0.00 N ATOM 387 CA ALA A 25 4.830 0.079 -3.222 1.00 0.00 C ATOM 388 C ALA A 25 5.857 1.100 -2.755 1.00 0.00 C ATOM 389 O ALA A 25 6.904 1.277 -3.378 1.00 0.00 O ATOM 390 CB ALA A 25 3.822 0.720 -4.164 1.00 0.00 C ATOM 0 H ALA A 25 3.259 -0.079 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 25 5.343 -0.712 -3.769 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.345 1.150 -5.019 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.118 -0.036 -4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.280 1.506 -3.637 1.00 0.00 H new ATOM 396 N SER A 26 5.553 1.758 -1.636 1.00 0.00 N ATOM 397 CA SER A 26 6.453 2.750 -1.065 1.00 0.00 C ATOM 398 C SER A 26 7.695 2.067 -0.509 1.00 0.00 C ATOM 399 O SER A 26 8.800 2.606 -0.578 1.00 0.00 O ATOM 400 CB SER A 26 5.747 3.537 0.041 1.00 0.00 C ATOM 401 OG SER A 26 4.836 4.479 -0.502 1.00 0.00 O ATOM 0 H SER A 26 4.690 1.619 -1.110 1.00 0.00 H new ATOM 0 HA SER A 26 6.751 3.445 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.215 2.849 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.487 4.053 0.653 1.00 0.00 H new ATOM 0 HG SER A 26 4.211 4.021 -1.102 1.00 0.00 H new ATOM 407 N THR A 27 7.503 0.868 0.028 1.00 0.00 N ATOM 408 CA THR A 27 8.602 0.094 0.583 1.00 0.00 C ATOM 409 C THR A 27 9.516 -0.388 -0.535 1.00 0.00 C ATOM 410 O THR A 27 10.740 -0.356 -0.412 1.00 0.00 O ATOM 411 CB THR A 27 8.065 -1.099 1.375 1.00 0.00 C ATOM 412 OG1 THR A 27 7.442 -0.667 2.572 1.00 0.00 O ATOM 413 CG2 THR A 27 9.134 -2.101 1.749 1.00 0.00 C ATOM 0 H THR A 27 6.593 0.411 0.090 1.00 0.00 H new ATOM 0 HA THR A 27 9.174 0.731 1.258 1.00 0.00 H new ATOM 0 HB THR A 27 7.351 -1.587 0.712 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.104 -1.444 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.684 -2.921 2.309 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.599 -2.492 0.844 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.890 -1.614 2.364 1.00 0.00 H new ATOM 421 N ALA A 28 8.906 -0.825 -1.632 1.00 0.00 N ATOM 422 CA ALA A 28 9.659 -1.305 -2.782 1.00 0.00 C ATOM 423 C ALA A 28 10.632 -0.240 -3.272 1.00 0.00 C ATOM 424 O ALA A 28 11.745 -0.549 -3.697 1.00 0.00 O ATOM 425 CB ALA A 28 8.714 -1.719 -3.900 1.00 0.00 C ATOM 0 H ALA A 28 7.893 -0.856 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 28 10.235 -2.178 -2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.293 -2.075 -4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.060 -2.516 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.112 -0.863 -4.203 1.00 0.00 H new ATOM 431 N ASN A 29 10.207 1.018 -3.205 1.00 0.00 N ATOM 432 CA ASN A 29 11.048 2.128 -3.636 1.00 0.00 C ATOM 433 C ASN A 29 12.320 2.186 -2.803 1.00 0.00 C ATOM 434 O ASN A 29 13.418 1.951 -3.308 1.00 0.00 O ATOM 435 CB ASN A 29 10.286 3.449 -3.527 1.00 0.00 C ATOM 436 CG ASN A 29 9.775 3.933 -4.870 1.00 0.00 C ATOM 437 OD1 ASN A 29 10.548 4.380 -5.717 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.465 3.845 -5.071 1.00 0.00 N ATOM 0 H ASN A 29 9.288 1.293 -2.858 1.00 0.00 H new ATOM 0 HA ASN A 29 11.321 1.968 -4.679 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.445 3.325 -2.844 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.939 4.207 -3.095 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.063 4.155 -5.956 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.861 3.468 -4.341 1.00 0.00 H new ATOM 445 N ASP A 30 12.164 2.488 -1.521 1.00 0.00 N ATOM 446 CA ASP A 30 13.301 2.563 -0.616 1.00 0.00 C ATOM 447 C ASP A 30 14.193 1.340 -0.792 1.00 0.00 C ATOM 448 O ASP A 30 15.409 1.412 -0.614 1.00 0.00 O ATOM 449 CB ASP A 30 12.826 2.664 0.835 1.00 0.00 C ATOM 450 CG ASP A 30 13.882 3.255 1.749 1.00 0.00 C ATOM 451 OD1 ASP A 30 14.398 4.348 1.432 1.00 0.00 O ATOM 452 OD2 ASP A 30 14.194 2.625 2.782 1.00 0.00 O ATOM 0 H ASP A 30 11.263 2.685 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 30 13.876 3.458 -0.855 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.927 3.279 0.878 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.552 1.672 1.195 1.00 0.00 H new ATOM 457 N VAL A 31 13.576 0.219 -1.155 1.00 0.00 N ATOM 458 CA VAL A 31 14.307 -1.023 -1.370 1.00 0.00 C ATOM 459 C VAL A 31 15.147 -0.935 -2.637 1.00 0.00 C ATOM 460 O VAL A 31 16.371 -1.064 -2.596 1.00 0.00 O ATOM 461 CB VAL A 31 13.351 -2.229 -1.477 1.00 0.00 C ATOM 462 CG1 VAL A 31 14.079 -3.448 -2.023 1.00 0.00 C ATOM 463 CG2 VAL A 31 12.726 -2.536 -0.125 1.00 0.00 C ATOM 0 H VAL A 31 12.570 0.147 -1.306 1.00 0.00 H new ATOM 0 HA VAL A 31 14.958 -1.170 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 31 12.553 -1.972 -2.173 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.386 -4.286 -2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.473 -3.223 -3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.901 -3.710 -1.357 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.055 -3.389 -0.220 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.511 -2.770 0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.164 -1.669 0.221 1.00 0.00 H new ATOM 473 N PHE A 32 14.479 -0.708 -3.760 1.00 0.00 N ATOM 474 CA PHE A 32 15.159 -0.594 -5.043 1.00 0.00 C ATOM 475 C PHE A 32 16.379 0.311 -4.921 1.00 0.00 C ATOM 476 O PHE A 32 17.397 0.094 -5.579 1.00 0.00 O ATOM 477 CB PHE A 32 14.202 -0.046 -6.103 1.00 0.00 C ATOM 478 CG PHE A 32 14.900 0.478 -7.324 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.915 -0.251 -7.922 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.542 1.698 -7.874 1.00 0.00 C ATOM 481 CE1 PHE A 32 16.560 0.227 -9.046 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.184 2.182 -8.998 1.00 0.00 C ATOM 483 CZ PHE A 32 16.194 1.446 -9.585 1.00 0.00 C ATOM 0 H PHE A 32 13.466 -0.599 -3.808 1.00 0.00 H new ATOM 0 HA PHE A 32 15.491 -1.587 -5.347 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.510 -0.835 -6.400 1.00 0.00 H new ATOM 0 HB3 PHE A 32 13.605 0.753 -5.664 1.00 0.00 H new ATOM 0 HD1 PHE A 32 16.205 -1.204 -7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 32 13.752 2.277 -7.419 1.00 0.00 H new ATOM 0 HE1 PHE A 32 17.349 -0.351 -9.503 1.00 0.00 H new ATOM 0 HE2 PHE A 32 14.896 3.135 -9.417 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.697 1.822 -10.464 1.00 0.00 H new