USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 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+ 150:sc= -1.94! (180deg=-3.65!) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.0389) USER MOD Single : A 23 ASN : amide:sc= -7.59! C(o=-7.6!,f=-7.9!) USER MOD Single : A 26 SER OG : rot 84:sc= 0.964 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -5.89! C(o=-5.9!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -13.646 1.239 2.298 1.00 0.00 N ATOM 198 CA LYS A 13 -12.641 0.200 2.459 1.00 0.00 C ATOM 199 C LYS A 13 -11.563 0.342 1.393 1.00 0.00 C ATOM 200 O LYS A 13 -10.391 0.061 1.640 1.00 0.00 O ATOM 201 CB LYS A 13 -13.283 -1.185 2.377 1.00 0.00 C ATOM 202 CG LYS A 13 -14.023 -1.588 3.642 1.00 0.00 C ATOM 203 CD LYS A 13 -13.060 -1.996 4.746 1.00 0.00 C ATOM 204 CE LYS A 13 -12.600 -3.434 4.579 1.00 0.00 C ATOM 205 NZ LYS A 13 -11.669 -3.588 3.427 1.00 0.00 N ATOM 0 HA LYS A 13 -12.183 0.312 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.978 -1.205 1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.509 -1.923 2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.639 -0.757 3.984 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.697 -2.416 3.422 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.195 -1.333 4.739 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.545 -1.878 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.106 -3.766 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.467 -4.078 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.007 -4.367 3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.214 -3.799 2.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.135 -2.706 3.292 1.00 0.00 H new ATOM 219 N ALA A 14 -11.967 0.792 0.207 1.00 0.00 N ATOM 220 CA ALA A 14 -11.028 0.984 -0.888 1.00 0.00 C ATOM 221 C ALA A 14 -9.864 1.850 -0.431 1.00 0.00 C ATOM 222 O ALA A 14 -8.704 1.442 -0.503 1.00 0.00 O ATOM 223 CB ALA A 14 -11.726 1.612 -2.085 1.00 0.00 C ATOM 0 H ALA A 14 -12.934 1.028 -0.017 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.640 0.012 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.009 1.748 -2.894 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -12.532 0.959 -2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.139 2.580 -1.799 1.00 0.00 H new ATOM 229 N VAL A 15 -10.187 3.040 0.060 1.00 0.00 N ATOM 230 CA VAL A 15 -9.174 3.959 0.553 1.00 0.00 C ATOM 231 C VAL A 15 -8.368 3.302 1.663 1.00 0.00 C ATOM 232 O VAL A 15 -7.159 3.506 1.777 1.00 0.00 O ATOM 233 CB VAL A 15 -9.798 5.260 1.090 1.00 0.00 C ATOM 234 CG1 VAL A 15 -8.728 6.321 1.292 1.00 0.00 C ATOM 235 CG2 VAL A 15 -10.887 5.758 0.152 1.00 0.00 C ATOM 0 H VAL A 15 -11.143 3.389 0.127 1.00 0.00 H new ATOM 0 HA VAL A 15 -8.525 4.208 -0.286 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.255 5.051 2.057 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -9.188 7.233 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -7.989 5.961 2.008 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -8.239 6.530 0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -11.316 6.678 0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -10.459 5.951 -0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -11.667 5.002 0.066 1.00 0.00 H new ATOM 245 N GLY A 16 -9.050 2.502 2.476 1.00 0.00 N ATOM 246 CA GLY A 16 -8.387 1.812 3.564 1.00 0.00 C ATOM 247 C GLY A 16 -7.296 0.884 3.069 1.00 0.00 C ATOM 248 O GLY A 16 -6.213 0.816 3.653 1.00 0.00 O ATOM 0 H GLY A 16 -10.051 2.320 2.400 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.957 2.543 4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.121 1.239 4.130 1.00 0.00 H new ATOM 252 N LYS A 17 -7.578 0.173 1.983 1.00 0.00 N ATOM 253 CA LYS A 17 -6.608 -0.747 1.407 1.00 0.00 C ATOM 254 C LYS A 17 -5.520 0.024 0.668 1.00 0.00 C ATOM 255 O LYS A 17 -4.394 -0.453 0.523 1.00 0.00 O ATOM 256 CB LYS A 17 -7.299 -1.729 0.460 1.00 0.00 C ATOM 257 CG LYS A 17 -8.295 -2.645 1.156 1.00 0.00 C ATOM 258 CD LYS A 17 -7.609 -3.554 2.165 1.00 0.00 C ATOM 259 CE LYS A 17 -7.880 -3.109 3.594 1.00 0.00 C ATOM 260 NZ LYS A 17 -6.636 -3.078 4.412 1.00 0.00 N ATOM 0 H LYS A 17 -8.468 0.217 1.486 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.146 -1.313 2.216 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.816 -1.168 -0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.542 -2.338 -0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.051 -2.044 1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.814 -3.251 0.413 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.958 -4.578 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.535 -3.557 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.334 -2.118 3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.600 -3.785 4.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.885 -3.056 5.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.069 -3.927 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.084 -2.230 4.173 1.00 0.00 H new ATOM 274 N GLY A 18 -5.864 1.225 0.211 1.00 0.00 N ATOM 275 CA GLY A 18 -4.904 2.050 -0.497 1.00 0.00 C ATOM 276 C GLY A 18 -3.691 2.366 0.354 1.00 0.00 C ATOM 277 O GLY A 18 -2.556 2.130 -0.060 1.00 0.00 O ATOM 0 H GLY A 18 -6.789 1.640 0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.586 1.538 -1.405 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.383 2.979 -0.806 1.00 0.00 H new ATOM 281 N LEU A 19 -3.930 2.894 1.551 1.00 0.00 N ATOM 282 CA LEU A 19 -2.845 3.232 2.465 1.00 0.00 C ATOM 283 C LEU A 19 -2.089 1.976 2.877 1.00 0.00 C ATOM 284 O LEU A 19 -0.860 1.913 2.791 1.00 0.00 O ATOM 285 CB LEU A 19 -3.391 3.949 3.700 1.00 0.00 C ATOM 286 CG LEU A 19 -4.447 3.172 4.486 1.00 0.00 C ATOM 287 CD1 LEU A 19 -3.812 2.466 5.675 1.00 0.00 C ATOM 288 CD2 LEU A 19 -5.558 4.105 4.947 1.00 0.00 C ATOM 0 H LEU A 19 -4.863 3.096 1.910 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.156 3.902 1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.559 4.177 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.820 4.901 3.388 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.882 2.417 3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.578 1.918 6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.051 1.771 5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.352 3.203 6.333 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.302 3.537 5.505 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.139 4.881 5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.030 4.566 4.079 1.00 0.00 H new ATOM 300 N ARG A 20 -2.830 0.965 3.306 1.00 0.00 N ATOM 301 CA ARG A 20 -2.218 -0.287 3.704 1.00 0.00 C ATOM 302 C ARG A 20 -1.252 -0.728 2.615 1.00 0.00 C ATOM 303 O ARG A 20 -0.116 -1.117 2.891 1.00 0.00 O ATOM 304 CB ARG A 20 -3.300 -1.348 3.964 1.00 0.00 C ATOM 305 CG ARG A 20 -2.786 -2.784 4.056 1.00 0.00 C ATOM 306 CD ARG A 20 -2.234 -3.299 2.729 1.00 0.00 C ATOM 307 NE ARG A 20 -2.990 -2.804 1.577 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.082 -3.454 0.422 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.472 -4.620 0.262 1.00 0.00 N ATOM 310 NH2 ARG A 20 -3.781 -2.935 -0.578 1.00 0.00 N ATOM 0 H ARG A 20 -3.847 0.989 3.386 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.663 -0.156 4.633 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.814 -1.101 4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.041 -1.293 3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.005 -2.838 4.815 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.596 -3.435 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.191 -2.998 2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.252 -4.389 2.730 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.473 -1.910 1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.930 -5.021 1.027 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.545 -5.116 -0.626 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.249 -2.036 -0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.851 -3.435 -1.464 1.00 0.00 H new ATOM 324 N ALA A 21 -1.708 -0.650 1.371 1.00 0.00 N ATOM 325 CA ALA A 21 -0.879 -1.028 0.239 1.00 0.00 C ATOM 326 C ALA A 21 0.405 -0.217 0.250 1.00 0.00 C ATOM 327 O ALA A 21 1.467 -0.703 -0.132 1.00 0.00 O ATOM 328 CB ALA A 21 -1.630 -0.834 -1.070 1.00 0.00 C ATOM 0 H ALA A 21 -2.644 -0.329 1.123 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.628 -2.085 0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.990 -1.123 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.527 -1.453 -1.070 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.912 0.214 -1.176 1.00 0.00 H new ATOM 334 N ILE A 22 0.303 1.017 0.723 1.00 0.00 N ATOM 335 CA ILE A 22 1.461 1.883 0.820 1.00 0.00 C ATOM 336 C ILE A 22 2.366 1.398 1.948 1.00 0.00 C ATOM 337 O ILE A 22 3.509 1.835 2.074 1.00 0.00 O ATOM 338 CB ILE A 22 1.054 3.355 1.067 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.584 3.999 -0.238 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.210 4.148 1.662 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.441 5.094 -0.039 1.00 0.00 C ATOM 0 H ILE A 22 -0.569 1.437 1.044 1.00 0.00 H new ATOM 0 HA ILE A 22 1.996 1.842 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 22 0.232 3.366 1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.447 4.411 -0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.160 3.228 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.898 5.179 1.826 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.505 3.703 2.612 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.056 4.130 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.728 5.504 -1.007 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.321 4.683 0.456 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.014 5.885 0.578 1.00 0.00 H new ATOM 353 N ASN A 23 1.842 0.481 2.765 1.00 0.00 N ATOM 354 CA ASN A 23 2.604 -0.069 3.878 1.00 0.00 C ATOM 355 C ASN A 23 3.577 -1.130 3.393 1.00 0.00 C ATOM 356 O ASN A 23 4.791 -1.000 3.558 1.00 0.00 O ATOM 357 CB ASN A 23 1.652 -0.639 4.932 1.00 0.00 C ATOM 358 CG ASN A 23 1.558 -2.155 4.942 1.00 0.00 C ATOM 359 OD1 ASN A 23 2.546 -2.849 5.185 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.368 -2.674 4.674 1.00 0.00 N ATOM 0 H ASN A 23 0.897 0.108 2.674 1.00 0.00 H new ATOM 0 HA ASN A 23 3.187 0.732 4.334 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.976 -0.301 5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.657 -0.227 4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.244 -3.686 4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.423 -2.061 4.478 1.00 0.00 H new ATOM 367 N ILE A 24 3.036 -2.173 2.786 1.00 0.00 N ATOM 368 CA ILE A 24 3.859 -3.246 2.268 1.00 0.00 C ATOM 369 C ILE A 24 4.791 -2.684 1.215 1.00 0.00 C ATOM 370 O ILE A 24 5.863 -3.230 0.950 1.00 0.00 O ATOM 371 CB ILE A 24 3.008 -4.398 1.686 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.579 -4.116 0.239 1.00 0.00 C ATOM 373 CG2 ILE A 24 1.788 -4.641 2.563 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.357 -3.235 0.131 1.00 0.00 C ATOM 0 H ILE A 24 2.034 -2.297 2.641 1.00 0.00 H new ATOM 0 HA ILE A 24 4.438 -3.668 3.089 1.00 0.00 H new ATOM 0 HB ILE A 24 3.627 -5.295 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.406 -3.643 -0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.379 -5.063 -0.263 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.195 -5.454 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.111 -4.908 3.569 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.183 -3.735 2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.113 -3.079 -0.920 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.516 -3.716 0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.559 -2.274 0.603 1.00 0.00 H new ATOM 386 N ALA A 25 4.376 -1.561 0.638 1.00 0.00 N ATOM 387 CA ALA A 25 5.170 -0.889 -0.364 1.00 0.00 C ATOM 388 C ALA A 25 6.160 0.051 0.307 1.00 0.00 C ATOM 389 O ALA A 25 7.214 0.359 -0.248 1.00 0.00 O ATOM 390 CB ALA A 25 4.284 -0.132 -1.342 1.00 0.00 C ATOM 0 H ALA A 25 3.491 -1.102 0.853 1.00 0.00 H new ATOM 0 HA ALA A 25 5.724 -1.638 -0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.906 0.365 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.611 -0.831 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.699 0.613 -0.802 1.00 0.00 H new ATOM 396 N SER A 26 5.820 0.493 1.519 1.00 0.00 N ATOM 397 CA SER A 26 6.695 1.385 2.270 1.00 0.00 C ATOM 398 C SER A 26 7.859 0.598 2.857 1.00 0.00 C ATOM 399 O SER A 26 8.992 1.079 2.900 1.00 0.00 O ATOM 400 CB SER A 26 5.919 2.092 3.383 1.00 0.00 C ATOM 401 OG SER A 26 5.464 3.365 2.959 1.00 0.00 O ATOM 0 H SER A 26 4.952 0.249 1.995 1.00 0.00 H new ATOM 0 HA SER A 26 7.085 2.143 1.590 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.068 1.480 3.683 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.556 2.204 4.260 1.00 0.00 H new ATOM 0 HG SER A 26 4.624 3.264 2.465 1.00 0.00 H new ATOM 407 N THR A 27 7.572 -0.625 3.290 1.00 0.00 N ATOM 408 CA THR A 27 8.592 -1.494 3.855 1.00 0.00 C ATOM 409 C THR A 27 9.506 -2.006 2.749 1.00 0.00 C ATOM 410 O THR A 27 10.712 -2.155 2.941 1.00 0.00 O ATOM 411 CB THR A 27 7.943 -2.670 4.587 1.00 0.00 C ATOM 412 OG1 THR A 27 7.500 -2.276 5.873 1.00 0.00 O ATOM 413 CG2 THR A 27 8.869 -3.854 4.764 1.00 0.00 C ATOM 0 H THR A 27 6.639 -1.035 3.259 1.00 0.00 H new ATOM 0 HA THR A 27 9.184 -0.923 4.571 1.00 0.00 H new ATOM 0 HB THR A 27 7.108 -2.976 3.956 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.086 -3.041 6.325 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.344 -4.651 5.290 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.190 -4.214 3.787 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.741 -3.550 5.343 1.00 0.00 H new ATOM 421 N ALA A 28 8.916 -2.263 1.585 1.00 0.00 N ATOM 422 CA ALA A 28 9.667 -2.749 0.436 1.00 0.00 C ATOM 423 C ALA A 28 10.746 -1.752 0.032 1.00 0.00 C ATOM 424 O ALA A 28 11.832 -2.140 -0.400 1.00 0.00 O ATOM 425 CB ALA A 28 8.729 -3.021 -0.731 1.00 0.00 C ATOM 0 H ALA A 28 7.918 -2.142 1.414 1.00 0.00 H new ATOM 0 HA ALA A 28 10.156 -3.682 0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.304 -3.384 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.996 -3.774 -0.441 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.214 -2.101 -1.006 1.00 0.00 H new ATOM 431 N ASN A 29 10.446 -0.464 0.181 1.00 0.00 N ATOM 432 CA ASN A 29 11.404 0.580 -0.166 1.00 0.00 C ATOM 433 C ASN A 29 12.604 0.528 0.773 1.00 0.00 C ATOM 434 O ASN A 29 13.753 0.554 0.332 1.00 0.00 O ATOM 435 CB ASN A 29 10.732 1.961 -0.127 1.00 0.00 C ATOM 436 CG ASN A 29 10.946 2.697 1.186 1.00 0.00 C ATOM 437 OD1 ASN A 29 12.079 2.894 1.624 1.00 0.00 O ATOM 438 ND2 ASN A 29 9.853 3.110 1.817 1.00 0.00 N ATOM 0 H ASN A 29 9.554 -0.121 0.537 1.00 0.00 H new ATOM 0 HA ASN A 29 11.759 0.408 -1.182 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.120 2.569 -0.944 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.662 1.842 -0.299 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.934 3.612 2.701 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.933 2.925 1.418 1.00 0.00 H new ATOM 445 N ASP A 30 12.325 0.437 2.068 1.00 0.00 N ATOM 446 CA ASP A 30 13.378 0.361 3.071 1.00 0.00 C ATOM 447 C ASP A 30 14.163 -0.933 2.901 1.00 0.00 C ATOM 448 O ASP A 30 15.380 -0.969 3.088 1.00 0.00 O ATOM 449 CB ASP A 30 12.784 0.435 4.479 1.00 0.00 C ATOM 450 CG ASP A 30 13.515 1.425 5.364 1.00 0.00 C ATOM 451 OD1 ASP A 30 13.314 2.644 5.184 1.00 0.00 O ATOM 452 OD2 ASP A 30 14.288 0.980 6.239 1.00 0.00 O ATOM 0 H ASP A 30 11.378 0.414 2.447 1.00 0.00 H new ATOM 0 HA ASP A 30 14.051 1.207 2.936 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.733 0.718 4.413 1.00 0.00 H new ATOM 0 HB3 ASP A 30 12.819 -0.553 4.938 1.00 0.00 H new ATOM 457 N VAL A 31 13.454 -1.994 2.529 1.00 0.00 N ATOM 458 CA VAL A 31 14.079 -3.290 2.315 1.00 0.00 C ATOM 459 C VAL A 31 15.170 -3.181 1.262 1.00 0.00 C ATOM 460 O VAL A 31 16.250 -3.755 1.405 1.00 0.00 O ATOM 461 CB VAL A 31 13.052 -4.346 1.870 1.00 0.00 C ATOM 462 CG1 VAL A 31 13.717 -5.703 1.700 1.00 0.00 C ATOM 463 CG2 VAL A 31 11.906 -4.428 2.865 1.00 0.00 C ATOM 0 H VAL A 31 12.447 -1.980 2.370 1.00 0.00 H new ATOM 0 HA VAL A 31 14.511 -3.605 3.265 1.00 0.00 H new ATOM 0 HB VAL A 31 12.645 -4.044 0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.974 -6.436 1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 31 14.500 -5.633 0.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.155 -6.015 2.648 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.190 -5.180 2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.294 -4.704 3.845 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.411 -3.459 2.930 1.00 0.00 H new ATOM 473 N PHE A 32 14.884 -2.429 0.205 1.00 0.00 N ATOM 474 CA PHE A 32 15.850 -2.236 -0.865 1.00 0.00 C ATOM 475 C PHE A 32 17.078 -1.515 -0.335 1.00 0.00 C ATOM 476 O PHE A 32 18.206 -1.876 -0.656 1.00 0.00 O ATOM 477 CB PHE A 32 15.238 -1.447 -2.022 1.00 0.00 C ATOM 478 CG PHE A 32 15.665 -1.948 -3.372 1.00 0.00 C ATOM 479 CD1 PHE A 32 15.645 -3.303 -3.658 1.00 0.00 C ATOM 480 CD2 PHE A 32 16.086 -1.065 -4.353 1.00 0.00 C ATOM 481 CE1 PHE A 32 16.035 -3.770 -4.898 1.00 0.00 C ATOM 482 CE2 PHE A 32 16.477 -1.526 -5.596 1.00 0.00 C ATOM 483 CZ PHE A 32 16.452 -2.880 -5.869 1.00 0.00 C ATOM 0 H PHE A 32 13.996 -1.946 0.068 1.00 0.00 H new ATOM 0 HA PHE A 32 16.143 -3.217 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 32 14.151 -1.495 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 32 15.518 -0.398 -1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 32 15.321 -4.003 -2.902 1.00 0.00 H new ATOM 0 HD2 PHE A 32 16.109 -0.006 -4.144 1.00 0.00 H new ATOM 0 HE1 PHE A 32 16.014 -4.829 -5.108 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.802 -0.828 -6.353 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.758 -3.242 -6.839 1.00 0.00 H new