USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 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 Set 1.1: A 16 GLN : amide:sc= -1.69! C(o=-2!,f=-3.7!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 169:sc= -0.307 (180deg=-0.0403) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0392 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= -2.82! (180deg=-3.49!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 134 N ALA A 11 -4.958 -5.639 -4.339 1.00 0.00 N ATOM 135 CA ALA A 11 -4.742 -4.504 -5.219 1.00 0.00 C ATOM 136 C ALA A 11 -4.171 -3.337 -4.410 1.00 0.00 C ATOM 137 O ALA A 11 -2.972 -3.296 -4.137 1.00 0.00 O ATOM 138 CB ALA A 11 -6.056 -4.141 -5.915 1.00 0.00 C ATOM 0 HA ALA A 11 -4.018 -4.753 -5.995 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.895 -3.289 -6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.406 -4.992 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.805 -3.883 -5.166 1.00 0.00 H new ATOM 144 N THR A 12 -5.056 -2.420 -4.047 1.00 0.00 N ATOM 145 CA THR A 12 -4.654 -1.257 -3.275 1.00 0.00 C ATOM 146 C THR A 12 -3.633 -1.653 -2.206 1.00 0.00 C ATOM 147 O THR A 12 -2.617 -0.984 -2.035 1.00 0.00 O ATOM 148 CB THR A 12 -5.917 -0.613 -2.700 1.00 0.00 C ATOM 149 OG1 THR A 12 -6.754 -0.413 -3.837 1.00 0.00 O ATOM 150 CG2 THR A 12 -5.664 0.801 -2.172 1.00 0.00 C ATOM 0 H THR A 12 -6.050 -2.459 -4.273 1.00 0.00 H new ATOM 0 HA THR A 12 -4.152 -0.520 -3.902 1.00 0.00 H new ATOM 0 HB THR A 12 -6.309 -1.237 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.597 -0.000 -3.554 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.592 1.213 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.915 0.765 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.304 1.433 -2.984 1.00 0.00 H new ATOM 158 N ALA A 13 -3.941 -2.741 -1.514 1.00 0.00 N ATOM 159 CA ALA A 13 -3.064 -3.236 -0.468 1.00 0.00 C ATOM 160 C ALA A 13 -1.614 -3.180 -0.954 1.00 0.00 C ATOM 161 O ALA A 13 -0.724 -2.756 -0.219 1.00 0.00 O ATOM 162 CB ALA A 13 -3.491 -4.649 -0.068 1.00 0.00 C ATOM 0 H ALA A 13 -4.786 -3.293 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.138 -2.610 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.832 -5.020 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.517 -4.629 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.429 -5.307 -0.935 1.00 0.00 H new ATOM 168 N ILE A 14 -1.421 -3.616 -2.190 1.00 0.00 N ATOM 169 CA ILE A 14 -0.095 -3.621 -2.784 1.00 0.00 C ATOM 170 C ILE A 14 0.617 -2.311 -2.443 1.00 0.00 C ATOM 171 O ILE A 14 1.748 -2.322 -1.961 1.00 0.00 O ATOM 172 CB ILE A 14 -0.182 -3.902 -4.286 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.773 -5.288 -4.552 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.181 -3.722 -4.956 1.00 0.00 C ATOM 175 CD1 ILE A 14 -0.926 -5.540 -6.053 1.00 0.00 C ATOM 0 H ILE A 14 -2.161 -3.969 -2.797 1.00 0.00 H new ATOM 0 HA ILE A 14 0.507 -4.428 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.859 -3.173 -4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.129 -6.052 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.744 -5.373 -4.065 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.092 -3.928 -6.023 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.525 -2.698 -4.811 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.899 -4.412 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.348 -6.532 -6.214 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.589 -4.789 -6.482 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.050 -5.479 -6.534 1.00 0.00 H new ATOM 186 N LYS A 15 -0.075 -1.212 -2.708 1.00 0.00 N ATOM 187 CA LYS A 15 0.477 0.104 -2.436 1.00 0.00 C ATOM 188 C LYS A 15 0.940 0.165 -0.979 1.00 0.00 C ATOM 189 O LYS A 15 1.996 0.722 -0.683 1.00 0.00 O ATOM 190 CB LYS A 15 -0.529 1.195 -2.808 1.00 0.00 C ATOM 191 CG LYS A 15 -0.265 2.478 -2.018 1.00 0.00 C ATOM 192 CD LYS A 15 -0.988 2.451 -0.671 1.00 0.00 C ATOM 193 CE LYS A 15 -1.489 3.846 -0.290 1.00 0.00 C ATOM 194 NZ LYS A 15 -2.133 3.819 1.042 1.00 0.00 N ATOM 0 H LYS A 15 -1.013 -1.206 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 15 1.353 0.286 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.467 1.402 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.542 0.844 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.807 2.596 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.598 3.340 -2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.829 1.759 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.314 2.080 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.656 4.549 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.199 4.200 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.467 4.773 1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.940 3.163 1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.445 3.501 1.754 1.00 0.00 H new ATOM 204 N GLN A 16 0.128 -0.413 -0.107 1.00 0.00 N ATOM 205 CA GLN A 16 0.441 -0.431 1.311 1.00 0.00 C ATOM 206 C GLN A 16 1.833 -1.023 1.540 1.00 0.00 C ATOM 207 O GLN A 16 2.568 -0.569 2.415 1.00 0.00 O ATOM 208 CB GLN A 16 -0.620 -1.204 2.097 1.00 0.00 C ATOM 209 CG GLN A 16 -0.095 -2.577 2.524 1.00 0.00 C ATOM 210 CD GLN A 16 -1.216 -3.434 3.114 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.849 -4.226 2.437 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.425 -3.231 4.412 1.00 0.00 N ATOM 0 H GLN A 16 -0.748 -0.873 -0.356 1.00 0.00 H new ATOM 0 HA GLN A 16 0.440 0.596 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.913 -0.633 2.978 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.514 -1.327 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.343 -3.086 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.699 -2.454 3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.858 -2.552 4.920 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.152 -3.755 4.899 1.00 0.00 H new ATOM 219 N VAL A 17 2.152 -2.028 0.739 1.00 0.00 N ATOM 220 CA VAL A 17 3.444 -2.687 0.843 1.00 0.00 C ATOM 221 C VAL A 17 4.554 -1.635 0.798 1.00 0.00 C ATOM 222 O VAL A 17 5.536 -1.733 1.530 1.00 0.00 O ATOM 223 CB VAL A 17 3.580 -3.748 -0.252 1.00 0.00 C ATOM 224 CG1 VAL A 17 4.913 -4.489 -0.134 1.00 0.00 C ATOM 225 CG2 VAL A 17 2.404 -4.726 -0.217 1.00 0.00 C ATOM 0 H VAL A 17 1.539 -2.403 0.015 1.00 0.00 H new ATOM 0 HA VAL A 17 3.531 -3.209 1.796 1.00 0.00 H new ATOM 0 HB VAL A 17 3.564 -3.239 -1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.985 -5.237 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.734 -3.779 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.972 -4.980 0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.525 -5.469 -1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.375 -5.225 0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.473 -4.181 -0.372 1.00 0.00 H new ATOM 235 N LYS A 18 4.359 -0.653 -0.070 1.00 0.00 N ATOM 236 CA LYS A 18 5.332 0.416 -0.221 1.00 0.00 C ATOM 237 C LYS A 18 5.443 1.187 1.096 1.00 0.00 C ATOM 238 O LYS A 18 6.530 1.620 1.475 1.00 0.00 O ATOM 239 CB LYS A 18 4.977 1.297 -1.421 1.00 0.00 C ATOM 240 CG LYS A 18 5.108 2.780 -1.070 1.00 0.00 C ATOM 241 CD LYS A 18 3.831 3.302 -0.407 1.00 0.00 C ATOM 242 CE LYS A 18 2.909 3.959 -1.434 1.00 0.00 C ATOM 243 NZ LYS A 18 1.668 4.438 -0.785 1.00 0.00 N ATOM 0 H LYS A 18 3.542 -0.575 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 18 6.319 0.006 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.633 1.059 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.958 1.085 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.955 2.925 -0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.314 3.354 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.309 2.480 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.089 4.023 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.423 4.794 -1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.663 3.245 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.978 4.710 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.269 3.679 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.884 5.262 -0.188 1.00 0.00 H new ATOM 253 N LYS A 19 4.305 1.334 1.757 1.00 0.00 N ATOM 254 CA LYS A 19 4.262 2.045 3.024 1.00 0.00 C ATOM 255 C LYS A 19 5.091 1.283 4.060 1.00 0.00 C ATOM 256 O LYS A 19 5.541 1.862 5.047 1.00 0.00 O ATOM 257 CB LYS A 19 2.813 2.287 3.453 1.00 0.00 C ATOM 258 CG LYS A 19 2.644 2.067 4.958 1.00 0.00 C ATOM 259 CD LYS A 19 2.532 0.577 5.286 1.00 0.00 C ATOM 260 CE LYS A 19 1.077 0.178 5.539 1.00 0.00 C ATOM 261 NZ LYS A 19 0.989 -1.250 5.919 1.00 0.00 N ATOM 0 H LYS A 19 3.405 0.973 1.440 1.00 0.00 H new ATOM 0 HA LYS A 19 4.710 3.034 2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.518 3.304 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.151 1.615 2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.493 2.497 5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.752 2.588 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.936 -0.011 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.133 0.349 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.656 0.798 6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.483 0.359 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.031 -1.459 6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.194 -1.843 5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.680 -1.453 6.669 1.00 0.00 H new ATOM 271 N LEU A 20 5.267 -0.004 3.799 1.00 0.00 N ATOM 272 CA LEU A 20 6.035 -0.851 4.697 1.00 0.00 C ATOM 273 C LEU A 20 7.506 -0.830 4.277 1.00 0.00 C ATOM 274 O LEU A 20 8.383 -1.195 5.058 1.00 0.00 O ATOM 275 CB LEU A 20 5.431 -2.255 4.755 1.00 0.00 C ATOM 276 CG LEU A 20 6.212 -3.352 4.029 1.00 0.00 C ATOM 277 CD1 LEU A 20 7.483 -3.721 4.798 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.328 -4.573 3.764 1.00 0.00 C ATOM 0 H LEU A 20 4.891 -0.481 2.979 1.00 0.00 H new ATOM 0 HA LEU A 20 5.989 -0.467 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.328 -2.542 5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.426 -2.214 4.336 1.00 0.00 H new ATOM 0 HG LEU A 20 6.523 -2.964 3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.019 -4.503 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.120 -2.842 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.216 -4.082 5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.908 -5.337 3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.965 -4.972 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.480 -4.281 3.145 1.00 0.00 H new ATOM 289 N PHE A 21 7.731 -0.401 3.044 1.00 0.00 N ATOM 290 CA PHE A 21 9.080 -0.328 2.511 1.00 0.00 C ATOM 291 C PHE A 21 9.793 0.936 2.993 1.00 0.00 C ATOM 292 O PHE A 21 11.020 1.019 2.946 1.00 0.00 O ATOM 293 CB PHE A 21 8.957 -0.281 0.987 1.00 0.00 C ATOM 294 CG PHE A 21 9.440 -1.551 0.283 1.00 0.00 C ATOM 295 CD1 PHE A 21 10.744 -1.671 -0.085 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.566 -2.560 0.027 1.00 0.00 C ATOM 297 CE1 PHE A 21 11.192 -2.850 -0.738 1.00 0.00 C ATOM 298 CE2 PHE A 21 9.013 -3.739 -0.626 1.00 0.00 C ATOM 299 CZ PHE A 21 10.317 -3.859 -0.995 1.00 0.00 C ATOM 0 H PHE A 21 7.001 -0.100 2.398 1.00 0.00 H new ATOM 0 HA PHE A 21 9.659 -1.189 2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.914 -0.106 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.528 0.569 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.439 -0.870 0.119 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.531 -2.465 0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 21 12.227 -2.945 -1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.318 -4.540 -0.830 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.657 -4.755 -1.492 1.00 0.00 H new ATOM 308 N LYS A 22 8.994 1.891 3.446 1.00 0.00 N ATOM 309 CA LYS A 22 9.533 3.148 3.937 1.00 0.00 C ATOM 310 C LYS A 22 10.699 2.863 4.885 1.00 0.00 C ATOM 311 O LYS A 22 11.586 3.699 5.053 1.00 0.00 O ATOM 312 CB LYS A 22 8.425 3.998 4.562 1.00 0.00 C ATOM 313 CG LYS A 22 8.333 3.756 6.071 1.00 0.00 C ATOM 314 CD LYS A 22 7.946 2.306 6.370 1.00 0.00 C ATOM 315 CE LYS A 22 6.746 2.244 7.318 1.00 0.00 C ATOM 316 NZ LYS A 22 7.143 2.653 8.684 1.00 0.00 N ATOM 0 H LYS A 22 7.977 1.820 3.483 1.00 0.00 H new ATOM 0 HA LYS A 22 9.930 3.740 3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.619 5.053 4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.470 3.760 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.291 3.985 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.596 4.430 6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.707 1.790 5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.793 1.784 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.953 2.896 6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.343 1.232 7.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.317 2.605 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.885 2.014 9.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.506 3.627 8.663 1.00 0.00 H new ATOM 326 N LYS A 23 10.660 1.679 5.480 1.00 0.00 N ATOM 327 CA LYS A 23 11.702 1.274 6.407 1.00 0.00 C ATOM 328 C LYS A 23 12.723 0.404 5.671 1.00 0.00 C ATOM 329 O LYS A 23 13.912 0.435 5.984 1.00 0.00 O ATOM 330 CB LYS A 23 11.092 0.599 7.638 1.00 0.00 C ATOM 331 CG LYS A 23 10.172 -0.554 7.231 1.00 0.00 C ATOM 332 CD LYS A 23 10.523 -1.831 7.997 1.00 0.00 C ATOM 333 CE LYS A 23 9.769 -1.898 9.326 1.00 0.00 C ATOM 334 NZ LYS A 23 9.866 -3.255 9.909 1.00 0.00 N ATOM 0 H LYS A 23 9.923 0.988 5.338 1.00 0.00 H new ATOM 0 HA LYS A 23 12.237 2.146 6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.887 0.225 8.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.529 1.331 8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.134 -0.282 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.259 -0.733 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.276 -2.702 7.391 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.597 -1.865 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.180 -1.167 10.022 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.722 -1.636 9.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.349 -3.283 10.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.452 -3.946 9.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.865 -3.491 10.075 1.00 0.00 H new ATOM 344 N TRP A 24 12.220 -0.354 4.708 1.00 0.00 N ATOM 345 CA TRP A 24 13.074 -1.233 3.924 1.00 0.00 C ATOM 346 C TRP A 24 14.030 -0.359 3.110 1.00 0.00 C ATOM 347 O TRP A 24 13.594 0.442 2.285 1.00 0.00 O ATOM 348 CB TRP A 24 12.238 -2.176 3.056 1.00 0.00 C ATOM 349 CG TRP A 24 11.417 -3.192 3.852 1.00 0.00 C ATOM 350 CD1 TRP A 24 11.176 -3.206 5.171 1.00 0.00 C ATOM 351 CD2 TRP A 24 10.731 -4.346 3.325 1.00 0.00 C ATOM 352 NE1 TRP A 24 10.389 -4.281 5.530 1.00 0.00 N ATOM 353 CE2 TRP A 24 10.110 -4.997 4.371 1.00 0.00 C ATOM 354 CE3 TRP A 24 10.638 -4.825 2.006 1.00 0.00 C ATOM 355 CZ2 TRP A 24 9.353 -6.163 4.208 1.00 0.00 C ATOM 356 CZ3 TRP A 24 9.878 -5.992 1.860 1.00 0.00 C ATOM 357 CH2 TRP A 24 9.247 -6.659 2.904 1.00 0.00 C ATOM 0 H TRP A 24 11.233 -0.378 4.452 1.00 0.00 H new ATOM 0 HA TRP A 24 13.663 -1.881 4.573 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.563 -1.583 2.439 1.00 0.00 H new ATOM 0 HB3 TRP A 24 12.901 -2.712 2.377 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.551 -2.468 5.865 1.00 0.00 H new ATOM 0 HE1 TRP A 24 10.071 -4.509 6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.115 -4.332 1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 8.876 -6.653 5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.775 -6.403 0.867 1.00 0.00 H new ATOM 0 HH2 TRP A 24 8.678 -7.556 2.709 1.00 0.00 H new