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+ -156:sc= -0.249 (180deg=-1.18!) USER MOD Single : A 23 ASN : amide:sc= -11.7! C(o=-12!,f=-23!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 74:sc= 0.385 USER MOD Single : A 29 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 197 N LYS A 13 -14.059 0.971 -0.665 1.00 0.00 N ATOM 198 CA LYS A 13 -13.064 1.105 -1.715 1.00 0.00 C ATOM 199 C LYS A 13 -12.077 2.215 -1.377 1.00 0.00 C ATOM 200 O LYS A 13 -10.889 2.117 -1.681 1.00 0.00 O ATOM 201 CB LYS A 13 -13.746 1.401 -3.051 1.00 0.00 C ATOM 202 CG LYS A 13 -14.704 0.311 -3.495 1.00 0.00 C ATOM 203 CD LYS A 13 -14.121 -0.506 -4.634 1.00 0.00 C ATOM 204 CE LYS A 13 -14.265 0.212 -5.965 1.00 0.00 C ATOM 205 NZ LYS A 13 -13.842 -0.644 -7.108 1.00 0.00 N ATOM 0 HA LYS A 13 -12.517 0.165 -1.795 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.290 2.342 -2.972 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.983 1.538 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.929 -0.344 -2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.646 0.759 -3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.067 -0.704 -4.439 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.623 -1.472 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.303 0.515 -6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.666 1.123 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.956 -0.117 -7.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.844 -0.913 -6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.430 -1.501 -7.136 1.00 0.00 H new ATOM 219 N ALA A 14 -12.576 3.269 -0.739 1.00 0.00 N ATOM 220 CA ALA A 14 -11.729 4.391 -0.356 1.00 0.00 C ATOM 221 C ALA A 14 -10.743 3.971 0.724 1.00 0.00 C ATOM 222 O ALA A 14 -9.530 4.084 0.550 1.00 0.00 O ATOM 223 CB ALA A 14 -12.576 5.563 0.116 1.00 0.00 C ATOM 0 H ALA A 14 -13.557 3.369 -0.478 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.163 4.710 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -11.926 6.391 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.239 5.880 -0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -13.170 5.259 0.978 1.00 0.00 H new ATOM 229 N VAL A 15 -11.272 3.472 1.833 1.00 0.00 N ATOM 230 CA VAL A 15 -10.432 3.017 2.932 1.00 0.00 C ATOM 231 C VAL A 15 -9.551 1.861 2.477 1.00 0.00 C ATOM 232 O VAL A 15 -8.443 1.673 2.979 1.00 0.00 O ATOM 233 CB VAL A 15 -11.262 2.566 4.153 1.00 0.00 C ATOM 234 CG1 VAL A 15 -11.394 3.700 5.158 1.00 0.00 C ATOM 235 CG2 VAL A 15 -12.634 2.060 3.731 1.00 0.00 C ATOM 0 H VAL A 15 -12.274 3.372 1.995 1.00 0.00 H new ATOM 0 HA VAL A 15 -9.817 3.865 3.233 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.734 1.740 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.982 3.363 6.012 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.403 4.003 5.497 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.891 4.548 4.687 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.194 1.750 4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -13.174 2.857 3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -12.517 1.211 3.058 1.00 0.00 H new ATOM 245 N GLY A 16 -10.053 1.092 1.515 1.00 0.00 N ATOM 246 CA GLY A 16 -9.300 -0.034 0.996 1.00 0.00 C ATOM 247 C GLY A 16 -8.086 0.405 0.202 1.00 0.00 C ATOM 248 O GLY A 16 -7.003 -0.160 0.351 1.00 0.00 O ATOM 0 H GLY A 16 -10.968 1.229 1.086 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.981 -0.668 1.824 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.947 -0.640 0.362 1.00 0.00 H new ATOM 252 N LYS A 17 -8.263 1.420 -0.639 1.00 0.00 N ATOM 253 CA LYS A 17 -7.167 1.934 -1.451 1.00 0.00 C ATOM 254 C LYS A 17 -6.296 2.881 -0.634 1.00 0.00 C ATOM 255 O LYS A 17 -5.103 3.032 -0.902 1.00 0.00 O ATOM 256 CB LYS A 17 -7.706 2.650 -2.693 1.00 0.00 C ATOM 257 CG LYS A 17 -8.780 1.866 -3.432 1.00 0.00 C ATOM 258 CD LYS A 17 -8.245 1.266 -4.723 1.00 0.00 C ATOM 259 CE LYS A 17 -9.306 1.248 -5.811 1.00 0.00 C ATOM 260 NZ LYS A 17 -10.672 1.043 -5.254 1.00 0.00 N ATOM 0 H LYS A 17 -9.152 1.901 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.557 1.090 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.113 3.617 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.879 2.848 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.158 1.071 -2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.621 2.522 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.384 1.841 -5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.897 0.250 -4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.276 2.188 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.082 0.454 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.289 0.639 -5.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.623 0.391 -4.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.059 1.956 -4.940 1.00 0.00 H new ATOM 274 N GLY A 18 -6.897 3.508 0.372 1.00 0.00 N ATOM 275 CA GLY A 18 -6.158 4.422 1.221 1.00 0.00 C ATOM 276 C GLY A 18 -5.223 3.688 2.157 1.00 0.00 C ATOM 277 O GLY A 18 -4.050 4.043 2.284 1.00 0.00 O ATOM 0 H GLY A 18 -7.882 3.399 0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.584 5.111 0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -6.857 5.023 1.803 1.00 0.00 H new ATOM 281 N LEU A 19 -5.741 2.652 2.808 1.00 0.00 N ATOM 282 CA LEU A 19 -4.945 1.855 3.729 1.00 0.00 C ATOM 283 C LEU A 19 -3.845 1.125 2.975 1.00 0.00 C ATOM 284 O LEU A 19 -2.724 0.992 3.465 1.00 0.00 O ATOM 285 CB LEU A 19 -5.838 0.856 4.480 1.00 0.00 C ATOM 286 CG LEU A 19 -5.212 -0.514 4.768 1.00 0.00 C ATOM 287 CD1 LEU A 19 -4.271 -0.433 5.960 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.296 -1.554 5.013 1.00 0.00 C ATOM 0 H LEU A 19 -6.709 2.346 2.714 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.483 2.520 4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.136 1.305 5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.748 0.704 3.900 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.634 -0.818 3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.837 -1.415 6.148 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.475 0.281 5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.826 -0.107 6.840 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.834 -2.520 5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.901 -1.254 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.930 -1.633 4.130 1.00 0.00 H new ATOM 300 N ARG A 20 -4.170 0.657 1.776 1.00 0.00 N ATOM 301 CA ARG A 20 -3.199 -0.052 0.961 1.00 0.00 C ATOM 302 C ARG A 20 -2.130 0.904 0.467 1.00 0.00 C ATOM 303 O ARG A 20 -0.941 0.597 0.518 1.00 0.00 O ATOM 304 CB ARG A 20 -3.885 -0.751 -0.217 1.00 0.00 C ATOM 305 CG ARG A 20 -4.100 -2.247 -0.009 1.00 0.00 C ATOM 306 CD ARG A 20 -4.101 -2.620 1.467 1.00 0.00 C ATOM 307 NE ARG A 20 -4.905 -3.810 1.734 1.00 0.00 N ATOM 308 CZ ARG A 20 -4.415 -5.047 1.760 1.00 0.00 C ATOM 309 NH1 ARG A 20 -3.128 -5.263 1.521 1.00 0.00 N ATOM 310 NH2 ARG A 20 -5.215 -6.071 2.024 1.00 0.00 N ATOM 0 H ARG A 20 -5.092 0.756 1.351 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.724 -0.816 1.577 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.850 -0.277 -0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.285 -0.602 -1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.047 -2.544 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.315 -2.802 -0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.077 -2.794 1.797 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.487 -1.784 2.051 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.902 -3.685 1.911 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.509 -4.479 1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.758 -6.213 1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.206 -5.910 2.207 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.840 -7.019 2.044 1.00 0.00 H new ATOM 324 N ALA A 21 -2.548 2.075 0.011 1.00 0.00 N ATOM 325 CA ALA A 21 -1.599 3.067 -0.459 1.00 0.00 C ATOM 326 C ALA A 21 -0.527 3.280 0.595 1.00 0.00 C ATOM 327 O ALA A 21 0.645 3.479 0.279 1.00 0.00 O ATOM 328 CB ALA A 21 -2.301 4.375 -0.791 1.00 0.00 C ATOM 0 H ALA A 21 -3.527 2.358 -0.043 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.130 2.705 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.569 5.102 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.042 4.202 -1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.796 4.759 0.101 1.00 0.00 H new ATOM 334 N ILE A 22 -0.930 3.205 1.858 1.00 0.00 N ATOM 335 CA ILE A 22 0.009 3.359 2.952 1.00 0.00 C ATOM 336 C ILE A 22 0.827 2.085 3.109 1.00 0.00 C ATOM 337 O ILE A 22 1.954 2.110 3.602 1.00 0.00 O ATOM 338 CB ILE A 22 -0.706 3.674 4.277 1.00 0.00 C ATOM 339 CG1 ILE A 22 -1.497 4.977 4.156 1.00 0.00 C ATOM 340 CG2 ILE A 22 0.305 3.762 5.409 1.00 0.00 C ATOM 341 CD1 ILE A 22 -2.098 5.445 5.463 1.00 0.00 C ATOM 0 H ILE A 22 -1.895 3.039 2.144 1.00 0.00 H new ATOM 0 HA ILE A 22 0.662 4.198 2.713 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.406 2.869 4.501 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.841 5.756 3.768 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.296 4.841 3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.212 3.985 6.342 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.829 2.811 5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.024 4.553 5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.644 6.374 5.300 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.781 4.685 5.843 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.303 5.614 6.189 1.00 0.00 H new ATOM 353 N ASN A 23 0.246 0.971 2.671 1.00 0.00 N ATOM 354 CA ASN A 23 0.913 -0.321 2.744 1.00 0.00 C ATOM 355 C ASN A 23 1.989 -0.432 1.681 1.00 0.00 C ATOM 356 O ASN A 23 3.147 -0.704 1.979 1.00 0.00 O ATOM 357 CB ASN A 23 -0.105 -1.450 2.582 1.00 0.00 C ATOM 358 CG ASN A 23 -0.239 -1.961 1.156 1.00 0.00 C ATOM 359 OD1 ASN A 23 -1.238 -1.713 0.483 1.00 0.00 O ATOM 360 ND2 ASN A 23 0.775 -2.681 0.691 1.00 0.00 N ATOM 0 H ASN A 23 -0.688 0.940 2.261 1.00 0.00 H new ATOM 0 HA ASN A 23 1.386 -0.407 3.722 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.181 -2.279 3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.079 -1.100 2.925 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.744 -3.052 -0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.585 -2.863 1.283 1.00 0.00 H new ATOM 367 N ILE A 24 1.591 -0.210 0.439 1.00 0.00 N ATOM 368 CA ILE A 24 2.526 -0.276 -0.671 1.00 0.00 C ATOM 369 C ILE A 24 3.621 0.745 -0.437 1.00 0.00 C ATOM 370 O ILE A 24 4.740 0.606 -0.930 1.00 0.00 O ATOM 371 CB ILE A 24 1.836 -0.067 -2.053 1.00 0.00 C ATOM 372 CG1 ILE A 24 2.095 1.333 -2.629 1.00 0.00 C ATOM 373 CG2 ILE A 24 0.340 -0.324 -1.948 1.00 0.00 C ATOM 374 CD1 ILE A 24 1.327 2.431 -1.930 1.00 0.00 C ATOM 0 H ILE A 24 0.632 0.016 0.175 1.00 0.00 H new ATOM 0 HA ILE A 24 2.953 -1.278 -0.708 1.00 0.00 H new ATOM 0 HB ILE A 24 2.277 -0.788 -2.741 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.161 1.551 -2.565 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.832 1.335 -3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.124 -0.173 -2.923 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.169 -1.349 -1.619 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.098 0.366 -1.227 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.561 3.390 -2.392 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.258 2.239 -2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.607 2.458 -0.877 1.00 0.00 H new ATOM 386 N ALA A 25 3.289 1.762 0.354 1.00 0.00 N ATOM 387 CA ALA A 25 4.247 2.790 0.691 1.00 0.00 C ATOM 388 C ALA A 25 5.066 2.355 1.899 1.00 0.00 C ATOM 389 O ALA A 25 6.191 2.814 2.100 1.00 0.00 O ATOM 390 CB ALA A 25 3.550 4.114 0.964 1.00 0.00 C ATOM 0 H ALA A 25 2.365 1.889 0.768 1.00 0.00 H new ATOM 0 HA ALA A 25 4.916 2.935 -0.157 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.293 4.871 1.215 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.000 4.426 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.857 3.995 1.797 1.00 0.00 H new ATOM 396 N SER A 26 4.495 1.452 2.699 1.00 0.00 N ATOM 397 CA SER A 26 5.181 0.944 3.882 1.00 0.00 C ATOM 398 C SER A 26 6.134 -0.182 3.499 1.00 0.00 C ATOM 399 O SER A 26 7.239 -0.286 4.033 1.00 0.00 O ATOM 400 CB SER A 26 4.168 0.446 4.915 1.00 0.00 C ATOM 401 OG SER A 26 4.222 1.225 6.098 1.00 0.00 O ATOM 0 H SER A 26 3.565 1.061 2.548 1.00 0.00 H new ATOM 0 HA SER A 26 5.757 1.758 4.322 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.164 0.488 4.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.370 -0.598 5.154 1.00 0.00 H new ATOM 0 HG SER A 26 3.564 0.888 6.742 1.00 0.00 H new ATOM 407 N THR A 27 5.700 -1.016 2.560 1.00 0.00 N ATOM 408 CA THR A 27 6.511 -2.128 2.088 1.00 0.00 C ATOM 409 C THR A 27 7.656 -1.611 1.230 1.00 0.00 C ATOM 410 O THR A 27 8.756 -2.164 1.240 1.00 0.00 O ATOM 411 CB THR A 27 5.655 -3.109 1.285 1.00 0.00 C ATOM 412 OG1 THR A 27 4.449 -3.399 1.970 1.00 0.00 O ATOM 413 CG2 THR A 27 6.350 -4.422 1.004 1.00 0.00 C ATOM 0 H THR A 27 4.787 -0.941 2.111 1.00 0.00 H new ATOM 0 HA THR A 27 6.923 -2.651 2.951 1.00 0.00 H new ATOM 0 HB THR A 27 5.461 -2.610 0.335 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.845 -2.630 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.686 -5.070 0.431 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.259 -4.237 0.432 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.606 -4.907 1.946 1.00 0.00 H new ATOM 421 N ALA A 28 7.390 -0.534 0.497 1.00 0.00 N ATOM 422 CA ALA A 28 8.398 0.072 -0.359 1.00 0.00 C ATOM 423 C ALA A 28 9.541 0.627 0.481 1.00 0.00 C ATOM 424 O ALA A 28 10.678 0.721 0.019 1.00 0.00 O ATOM 425 CB ALA A 28 7.779 1.170 -1.211 1.00 0.00 C ATOM 0 H ALA A 28 6.484 -0.065 0.480 1.00 0.00 H new ATOM 0 HA ALA A 28 8.798 -0.694 -1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.546 1.614 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.992 0.746 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.355 1.938 -0.564 1.00 0.00 H new ATOM 431 N ASN A 29 9.228 0.986 1.723 1.00 0.00 N ATOM 432 CA ASN A 29 10.227 1.525 2.637 1.00 0.00 C ATOM 433 C ASN A 29 11.209 0.439 3.058 1.00 0.00 C ATOM 434 O ASN A 29 12.357 0.419 2.612 1.00 0.00 O ATOM 435 CB ASN A 29 9.550 2.125 3.872 1.00 0.00 C ATOM 436 CG ASN A 29 9.275 3.608 3.719 1.00 0.00 C ATOM 437 OD1 ASN A 29 9.632 4.409 4.583 1.00 0.00 O ATOM 438 ND2 ASN A 29 8.636 3.981 2.617 1.00 0.00 N ATOM 0 H ASN A 29 8.291 0.913 2.118 1.00 0.00 H new ATOM 0 HA ASN A 29 10.777 2.311 2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.612 1.602 4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.184 1.964 4.744 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.422 4.966 2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.359 3.283 1.927 1.00 0.00 H new ATOM 445 N ASP A 30 10.749 -0.465 3.914 1.00 0.00 N ATOM 446 CA ASP A 30 11.587 -1.559 4.387 1.00 0.00 C ATOM 447 C ASP A 30 12.305 -2.219 3.218 1.00 0.00 C ATOM 448 O ASP A 30 13.492 -2.536 3.300 1.00 0.00 O ATOM 449 CB ASP A 30 10.747 -2.594 5.139 1.00 0.00 C ATOM 450 CG ASP A 30 11.162 -2.728 6.591 1.00 0.00 C ATOM 451 OD1 ASP A 30 11.197 -1.697 7.296 1.00 0.00 O ATOM 452 OD2 ASP A 30 11.454 -3.863 7.023 1.00 0.00 O ATOM 0 H ASP A 30 9.802 -0.462 4.294 1.00 0.00 H new ATOM 0 HA ASP A 30 12.330 -1.150 5.072 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.696 -2.311 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 30 10.840 -3.562 4.646 1.00 0.00 H new ATOM 457 N VAL A 31 11.578 -2.410 2.123 1.00 0.00 N ATOM 458 CA VAL A 31 12.144 -3.017 0.927 1.00 0.00 C ATOM 459 C VAL A 31 13.230 -2.126 0.346 1.00 0.00 C ATOM 460 O VAL A 31 14.332 -2.581 0.038 1.00 0.00 O ATOM 461 CB VAL A 31 11.069 -3.253 -0.149 1.00 0.00 C ATOM 462 CG1 VAL A 31 11.711 -3.682 -1.459 1.00 0.00 C ATOM 463 CG2 VAL A 31 10.057 -4.285 0.321 1.00 0.00 C ATOM 0 H VAL A 31 10.595 -2.153 2.040 1.00 0.00 H new ATOM 0 HA VAL A 31 12.566 -3.978 1.221 1.00 0.00 H new ATOM 0 HB VAL A 31 10.541 -2.315 -0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.936 -3.844 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.391 -2.903 -1.803 1.00 0.00 H new ATOM 0 HG13 VAL A 31 12.267 -4.607 -1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.306 -4.437 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.566 -5.228 0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 31 9.573 -3.931 1.231 1.00 0.00 H new ATOM 473 N PHE A 32 12.906 -0.847 0.208 1.00 0.00 N ATOM 474 CA PHE A 32 13.845 0.131 -0.327 1.00 0.00 C ATOM 475 C PHE A 32 15.177 0.059 0.412 1.00 0.00 C ATOM 476 O PHE A 32 16.211 0.478 -0.107 1.00 0.00 O ATOM 477 CB PHE A 32 13.257 1.539 -0.215 1.00 0.00 C ATOM 478 CG PHE A 32 14.261 2.635 -0.435 1.00 0.00 C ATOM 479 CD1 PHE A 32 14.659 2.982 -1.717 1.00 0.00 C ATOM 480 CD2 PHE A 32 14.802 3.321 0.640 1.00 0.00 C ATOM 481 CE1 PHE A 32 15.577 3.994 -1.921 1.00 0.00 C ATOM 482 CE2 PHE A 32 15.721 4.333 0.442 1.00 0.00 C ATOM 483 CZ PHE A 32 16.110 4.670 -0.840 1.00 0.00 C ATOM 0 H PHE A 32 11.996 -0.461 0.460 1.00 0.00 H new ATOM 0 HA PHE A 32 14.021 -0.099 -1.378 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.452 1.645 -0.942 1.00 0.00 H new ATOM 0 HB3 PHE A 32 12.812 1.659 0.773 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.247 2.456 -2.565 1.00 0.00 H new ATOM 0 HD2 PHE A 32 14.502 3.062 1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 32 15.878 4.257 -2.924 1.00 0.00 H new ATOM 0 HE2 PHE A 32 16.135 4.860 1.289 1.00 0.00 H new ATOM 0 HZ PHE A 32 16.829 5.460 -0.997 1.00 0.00 H new