USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 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 Single : A 12 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.0099) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -4.724 -4.272 -2.880 1.00 0.00 N ATOM 135 CA ALA A 11 -4.057 -4.040 -4.150 1.00 0.00 C ATOM 136 C ALA A 11 -3.137 -2.824 -4.025 1.00 0.00 C ATOM 137 O ALA A 11 -2.040 -2.925 -3.478 1.00 0.00 O ATOM 138 CB ALA A 11 -5.104 -3.868 -5.252 1.00 0.00 C ATOM 0 HA ALA A 11 -3.437 -4.895 -4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.604 -3.694 -6.205 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.712 -4.770 -5.321 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.743 -3.017 -5.017 1.00 0.00 H new ATOM 144 N THR A 12 -3.618 -1.703 -4.540 1.00 0.00 N ATOM 145 CA THR A 12 -2.853 -0.468 -4.492 1.00 0.00 C ATOM 146 C THR A 12 -2.134 -0.339 -3.147 1.00 0.00 C ATOM 147 O THR A 12 -0.933 -0.078 -3.104 1.00 0.00 O ATOM 148 CB THR A 12 -3.807 0.692 -4.785 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.781 0.610 -3.748 1.00 0.00 O ATOM 150 CG2 THR A 12 -4.610 0.478 -6.069 1.00 0.00 C ATOM 0 H THR A 12 -4.528 -1.623 -4.993 1.00 0.00 H new ATOM 0 HA THR A 12 -2.068 -0.460 -5.248 1.00 0.00 H new ATOM 0 HB THR A 12 -3.239 1.619 -4.862 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.439 1.328 -3.860 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.271 1.329 -6.231 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.927 0.383 -6.913 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.205 -0.431 -5.979 1.00 0.00 H new ATOM 158 N ALA A 13 -2.900 -0.527 -2.082 1.00 0.00 N ATOM 159 CA ALA A 13 -2.351 -0.434 -0.740 1.00 0.00 C ATOM 160 C ALA A 13 -0.963 -1.080 -0.715 1.00 0.00 C ATOM 161 O ALA A 13 -0.047 -0.567 -0.075 1.00 0.00 O ATOM 162 CB ALA A 13 -3.316 -1.086 0.252 1.00 0.00 C ATOM 0 H ALA A 13 -3.896 -0.743 -2.121 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.234 0.609 -0.444 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.905 -1.017 1.259 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.277 -0.572 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.455 -2.134 -0.011 1.00 0.00 H new ATOM 168 N ILE A 14 -0.853 -2.197 -1.420 1.00 0.00 N ATOM 169 CA ILE A 14 0.406 -2.918 -1.487 1.00 0.00 C ATOM 170 C ILE A 14 1.539 -1.932 -1.776 1.00 0.00 C ATOM 171 O ILE A 14 2.533 -1.892 -1.051 1.00 0.00 O ATOM 172 CB ILE A 14 0.315 -4.063 -2.497 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.765 -5.068 -2.092 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.677 -4.733 -2.692 1.00 0.00 C ATOM 175 CD1 ILE A 14 -1.159 -5.955 -3.274 1.00 0.00 C ATOM 0 H ILE A 14 -1.615 -2.620 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 14 0.628 -3.387 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 14 0.021 -3.645 -3.460 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.401 -5.688 -1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.642 -4.536 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.584 -5.543 -3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.394 -3.999 -3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.025 -5.134 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.928 -6.660 -2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.545 -5.334 -4.082 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.285 -6.504 -3.624 1.00 0.00 H new ATOM 186 N LYS A 15 1.352 -1.159 -2.835 1.00 0.00 N ATOM 187 CA LYS A 15 2.347 -0.175 -3.229 1.00 0.00 C ATOM 188 C LYS A 15 2.785 0.621 -1.998 1.00 0.00 C ATOM 189 O LYS A 15 3.969 0.903 -1.826 1.00 0.00 O ATOM 190 CB LYS A 15 1.814 0.698 -4.368 1.00 0.00 C ATOM 191 CG LYS A 15 1.072 1.918 -3.823 1.00 0.00 C ATOM 192 CD LYS A 15 2.053 2.987 -3.338 1.00 0.00 C ATOM 193 CE LYS A 15 1.574 4.387 -3.727 1.00 0.00 C ATOM 194 NZ LYS A 15 0.551 4.869 -2.772 1.00 0.00 N ATOM 0 H LYS A 15 0.526 -1.194 -3.433 1.00 0.00 H new ATOM 0 HA LYS A 15 3.236 -0.668 -3.624 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.641 1.023 -4.999 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.144 0.112 -4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.430 2.334 -4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.423 1.616 -3.001 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.160 2.923 -2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.038 2.803 -3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.419 5.076 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.159 4.369 -4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.237 5.820 -3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.262 4.220 -2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.958 4.905 -1.816 1.00 0.00 H new ATOM 204 N GLN A 16 1.806 0.962 -1.173 1.00 0.00 N ATOM 205 CA GLN A 16 2.076 1.719 0.037 1.00 0.00 C ATOM 206 C GLN A 16 3.127 1.003 0.888 1.00 0.00 C ATOM 207 O GLN A 16 4.052 1.634 1.397 1.00 0.00 O ATOM 208 CB GLN A 16 0.791 1.954 0.835 1.00 0.00 C ATOM 209 CG GLN A 16 0.597 3.442 1.136 1.00 0.00 C ATOM 210 CD GLN A 16 -0.310 3.642 2.351 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.388 4.209 2.268 1.00 0.00 O ATOM 212 NE2 GLN A 16 0.183 3.145 3.482 1.00 0.00 N ATOM 0 H GLN A 16 0.824 0.728 -1.319 1.00 0.00 H new ATOM 0 HA GLN A 16 2.471 2.694 -0.248 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.064 1.578 0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.830 1.393 1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.565 3.909 1.320 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.163 3.939 0.268 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.092 2.682 3.482 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.348 3.227 4.349 1.00 0.00 H new ATOM 219 N VAL A 17 2.948 -0.302 1.016 1.00 0.00 N ATOM 220 CA VAL A 17 3.870 -1.111 1.797 1.00 0.00 C ATOM 221 C VAL A 17 5.293 -0.906 1.271 1.00 0.00 C ATOM 222 O VAL A 17 6.252 -0.937 2.040 1.00 0.00 O ATOM 223 CB VAL A 17 3.429 -2.576 1.775 1.00 0.00 C ATOM 224 CG1 VAL A 17 3.895 -3.268 0.492 1.00 0.00 C ATOM 225 CG2 VAL A 17 3.934 -3.319 3.013 1.00 0.00 C ATOM 0 H VAL A 17 2.179 -0.821 0.593 1.00 0.00 H new ATOM 0 HA VAL A 17 3.862 -0.799 2.841 1.00 0.00 H new ATOM 0 HB VAL A 17 2.339 -2.599 1.792 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.569 -4.308 0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.466 -2.760 -0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.983 -3.229 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.607 -4.358 2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.023 -3.282 3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.533 -2.847 3.910 1.00 0.00 H new ATOM 235 N LYS A 18 5.383 -0.700 -0.035 1.00 0.00 N ATOM 236 CA LYS A 18 6.671 -0.490 -0.672 1.00 0.00 C ATOM 237 C LYS A 18 7.285 0.811 -0.154 1.00 0.00 C ATOM 238 O LYS A 18 8.500 0.905 0.016 1.00 0.00 O ATOM 239 CB LYS A 18 6.531 -0.542 -2.194 1.00 0.00 C ATOM 240 CG LYS A 18 7.357 0.561 -2.859 1.00 0.00 C ATOM 241 CD LYS A 18 6.569 1.872 -2.925 1.00 0.00 C ATOM 242 CE LYS A 18 5.814 1.991 -4.251 1.00 0.00 C ATOM 243 NZ LYS A 18 5.591 3.413 -4.595 1.00 0.00 N ATOM 0 H LYS A 18 4.584 -0.674 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 18 7.360 -1.293 -0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.857 -1.516 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.482 -0.432 -2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.281 0.715 -2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.640 0.252 -3.865 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.864 1.919 -2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.250 2.716 -2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.381 1.504 -5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.857 1.474 -4.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.078 3.476 -5.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.031 3.868 -3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.507 3.896 -4.684 1.00 0.00 H new ATOM 253 N LYS A 19 6.417 1.785 0.081 1.00 0.00 N ATOM 254 CA LYS A 19 6.859 3.078 0.577 1.00 0.00 C ATOM 255 C LYS A 19 7.447 2.909 1.979 1.00 0.00 C ATOM 256 O LYS A 19 8.207 3.756 2.444 1.00 0.00 O ATOM 257 CB LYS A 19 5.719 4.096 0.506 1.00 0.00 C ATOM 258 CG LYS A 19 5.643 4.924 1.791 1.00 0.00 C ATOM 259 CD LYS A 19 4.945 4.143 2.905 1.00 0.00 C ATOM 260 CE LYS A 19 3.498 4.611 3.079 1.00 0.00 C ATOM 261 NZ LYS A 19 3.430 5.741 4.032 1.00 0.00 N ATOM 0 H LYS A 19 5.410 1.705 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 19 7.653 3.477 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.869 4.756 -0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.773 3.578 0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.648 5.200 2.110 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.104 5.851 1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.961 3.078 2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.488 4.273 3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.090 4.915 2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.884 3.786 3.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.442 6.046 4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.801 5.439 4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.000 6.533 3.673 1.00 0.00 H new ATOM 271 N LEU A 20 7.072 1.808 2.614 1.00 0.00 N ATOM 272 CA LEU A 20 7.552 1.517 3.954 1.00 0.00 C ATOM 273 C LEU A 20 8.833 0.686 3.862 1.00 0.00 C ATOM 274 O LEU A 20 9.586 0.590 4.830 1.00 0.00 O ATOM 275 CB LEU A 20 6.451 0.859 4.787 1.00 0.00 C ATOM 276 CG LEU A 20 6.629 -0.633 5.077 1.00 0.00 C ATOM 277 CD1 LEU A 20 7.775 -0.867 6.062 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.318 -1.257 5.563 1.00 0.00 C ATOM 0 H LEU A 20 6.441 1.107 2.225 1.00 0.00 H new ATOM 0 HA LEU A 20 7.806 2.439 4.476 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.378 1.387 5.738 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.501 0.998 4.271 1.00 0.00 H new ATOM 0 HG LEU A 20 6.898 -1.133 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.880 -1.935 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.702 -0.480 5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.561 -0.352 6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.472 -2.318 5.762 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.995 -0.759 6.477 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.553 -1.139 4.796 1.00 0.00 H new ATOM 289 N PHE A 21 9.041 0.104 2.689 1.00 0.00 N ATOM 290 CA PHE A 21 10.219 -0.716 2.459 1.00 0.00 C ATOM 291 C PHE A 21 11.480 0.145 2.383 1.00 0.00 C ATOM 292 O PHE A 21 12.593 -0.369 2.486 1.00 0.00 O ATOM 293 CB PHE A 21 10.016 -1.422 1.117 1.00 0.00 C ATOM 294 CG PHE A 21 10.290 -2.926 1.157 1.00 0.00 C ATOM 295 CD1 PHE A 21 9.356 -3.774 1.666 1.00 0.00 C ATOM 296 CD2 PHE A 21 11.468 -3.415 0.685 1.00 0.00 C ATOM 297 CE1 PHE A 21 9.612 -5.171 1.703 1.00 0.00 C ATOM 298 CE2 PHE A 21 11.723 -4.811 0.722 1.00 0.00 C ATOM 299 CZ PHE A 21 10.790 -5.660 1.231 1.00 0.00 C ATOM 0 H PHE A 21 8.414 0.184 1.888 1.00 0.00 H new ATOM 0 HA PHE A 21 10.345 -1.425 3.277 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.991 -1.259 0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 21 10.669 -0.964 0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.421 -3.386 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 21 12.210 -2.741 0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.871 -5.845 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.658 -5.199 0.346 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.985 -6.722 1.260 1.00 0.00 H new ATOM 308 N LYS A 22 11.265 1.440 2.206 1.00 0.00 N ATOM 309 CA LYS A 22 12.372 2.377 2.115 1.00 0.00 C ATOM 310 C LYS A 22 13.396 2.057 3.205 1.00 0.00 C ATOM 311 O LYS A 22 14.601 2.096 2.961 1.00 0.00 O ATOM 312 CB LYS A 22 11.858 3.819 2.157 1.00 0.00 C ATOM 313 CG LYS A 22 11.745 4.318 3.598 1.00 0.00 C ATOM 314 CD LYS A 22 10.505 3.739 4.284 1.00 0.00 C ATOM 315 CE LYS A 22 10.658 3.767 5.806 1.00 0.00 C ATOM 316 NZ LYS A 22 9.503 4.449 6.430 1.00 0.00 N ATOM 0 H LYS A 22 10.340 1.863 2.123 1.00 0.00 H new ATOM 0 HA LYS A 22 12.882 2.273 1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.533 4.466 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.884 3.876 1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.638 4.036 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.695 5.407 3.607 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.624 4.310 3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.345 2.714 3.950 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.737 2.749 6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.581 4.281 6.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.623 4.459 7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.445 5.426 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.628 3.942 6.188 1.00 0.00 H new ATOM 326 N LYS A 23 12.879 1.749 4.386 1.00 0.00 N ATOM 327 CA LYS A 23 13.734 1.422 5.515 1.00 0.00 C ATOM 328 C LYS A 23 14.135 -0.053 5.435 1.00 0.00 C ATOM 329 O LYS A 23 15.321 -0.377 5.439 1.00 0.00 O ATOM 330 CB LYS A 23 13.052 1.804 6.831 1.00 0.00 C ATOM 331 CG LYS A 23 11.828 0.923 7.090 1.00 0.00 C ATOM 332 CD LYS A 23 10.966 1.499 8.215 1.00 0.00 C ATOM 333 CE LYS A 23 11.413 0.966 9.578 1.00 0.00 C ATOM 334 NZ LYS A 23 11.089 1.937 10.646 1.00 0.00 N ATOM 0 H LYS A 23 11.879 1.719 4.585 1.00 0.00 H new ATOM 0 HA LYS A 23 14.654 2.005 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.759 1.702 7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.751 2.851 6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 23 11.235 0.841 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 23 12.150 -0.085 7.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.031 2.587 8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.921 1.241 8.045 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.921 0.015 9.782 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.486 0.774 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.399 1.560 11.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.578 2.836 10.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.062 2.100 10.668 1.00 0.00 H new ATOM 344 N TRP A 24 13.123 -0.905 5.366 1.00 0.00 N ATOM 345 CA TRP A 24 13.356 -2.337 5.286 1.00 0.00 C ATOM 346 C TRP A 24 14.486 -2.577 4.282 1.00 0.00 C ATOM 347 O TRP A 24 14.390 -2.169 3.125 1.00 0.00 O ATOM 348 CB TRP A 24 12.070 -3.083 4.927 1.00 0.00 C ATOM 349 CG TRP A 24 11.003 -3.047 6.024 1.00 0.00 C ATOM 350 CD1 TRP A 24 11.104 -2.530 7.256 1.00 0.00 C ATOM 351 CD2 TRP A 24 9.663 -3.574 5.937 1.00 0.00 C ATOM 352 NE1 TRP A 24 9.931 -2.685 7.967 1.00 0.00 N ATOM 353 CE2 TRP A 24 9.027 -3.340 7.139 1.00 0.00 C ATOM 354 CE3 TRP A 24 9.008 -4.228 4.878 1.00 0.00 C ATOM 355 CZ2 TRP A 24 7.705 -3.726 7.396 1.00 0.00 C ATOM 356 CZ3 TRP A 24 7.689 -4.607 5.150 1.00 0.00 C ATOM 357 CH2 TRP A 24 7.035 -4.378 6.355 1.00 0.00 C ATOM 0 H TRP A 24 12.140 -0.632 5.364 1.00 0.00 H new ATOM 0 HA TRP A 24 13.661 -2.732 6.255 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.655 -2.652 4.016 1.00 0.00 H new ATOM 0 HB3 TRP A 24 12.314 -4.122 4.706 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.991 -2.052 7.644 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.759 -2.376 8.924 1.00 0.00 H new ATOM 0 HE3 TRP A 24 9.486 -4.422 3.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 7.229 -3.531 8.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.141 -5.113 4.369 1.00 0.00 H new ATOM 0 HH2 TRP A 24 6.013 -4.702 6.487 1.00 0.00 H new