USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=5 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= -0.103 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00487 X(o=-0.0049,f=-0.23) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= -1.89! (180deg=-2.49!) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.112) USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.584 (180deg=-1.21) USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 0.32 (180deg=0.0449) USER MOD ----------------------------------------------------------------- ATOM 134 N ALA A 11 -5.646 -7.962 -2.999 1.00 0.00 N ATOM 135 CA ALA A 11 -4.644 -8.971 -2.703 1.00 0.00 C ATOM 136 C ALA A 11 -3.325 -8.586 -3.376 1.00 0.00 C ATOM 137 O ALA A 11 -2.294 -8.480 -2.713 1.00 0.00 O ATOM 138 CB ALA A 11 -5.151 -10.342 -3.157 1.00 0.00 C ATOM 0 HA ALA A 11 -4.463 -9.029 -1.630 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.399 -11.100 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.074 -10.581 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.341 -10.323 -4.230 1.00 0.00 H new ATOM 144 N THR A 12 -3.400 -8.388 -4.683 1.00 0.00 N ATOM 145 CA THR A 12 -2.225 -8.017 -5.453 1.00 0.00 C ATOM 146 C THR A 12 -1.722 -6.636 -5.027 1.00 0.00 C ATOM 147 O THR A 12 -0.527 -6.448 -4.804 1.00 0.00 O ATOM 148 CB THR A 12 -2.585 -8.101 -6.937 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.700 -7.224 -7.074 1.00 0.00 O ATOM 150 CG2 THR A 12 -3.140 -9.472 -7.328 1.00 0.00 C ATOM 0 H THR A 12 -4.257 -8.477 -5.229 1.00 0.00 H new ATOM 0 HA THR A 12 -1.398 -8.702 -5.266 1.00 0.00 H new ATOM 0 HB THR A 12 -1.702 -7.882 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.997 -7.216 -8.008 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.379 -9.478 -8.391 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.394 -10.239 -7.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.042 -9.677 -6.752 1.00 0.00 H new ATOM 158 N ALA A 13 -2.660 -5.705 -4.926 1.00 0.00 N ATOM 159 CA ALA A 13 -2.327 -4.348 -4.531 1.00 0.00 C ATOM 160 C ALA A 13 -1.328 -4.388 -3.374 1.00 0.00 C ATOM 161 O ALA A 13 -0.385 -3.599 -3.336 1.00 0.00 O ATOM 162 CB ALA A 13 -3.608 -3.593 -4.169 1.00 0.00 C ATOM 0 H ALA A 13 -3.650 -5.865 -5.111 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.855 -3.814 -5.355 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.358 -2.574 -3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.272 -3.567 -5.033 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.108 -4.099 -3.343 1.00 0.00 H new ATOM 168 N ILE A 14 -1.568 -5.316 -2.459 1.00 0.00 N ATOM 169 CA ILE A 14 -0.699 -5.469 -1.304 1.00 0.00 C ATOM 170 C ILE A 14 0.760 -5.451 -1.762 1.00 0.00 C ATOM 171 O ILE A 14 1.561 -4.662 -1.261 1.00 0.00 O ATOM 172 CB ILE A 14 -1.080 -6.722 -0.512 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.529 -6.646 -0.027 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.101 -6.959 0.641 1.00 0.00 C ATOM 175 CD1 ILE A 14 -2.875 -7.846 0.857 1.00 0.00 C ATOM 0 H ILE A 14 -2.351 -5.969 -2.494 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.827 -4.633 -0.617 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.009 -7.582 -1.178 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.681 -5.722 0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.202 -6.615 -0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.394 -7.855 1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.905 -7.089 0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.117 -6.102 1.314 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.910 -7.767 1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.745 -8.767 0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.216 -7.860 1.725 1.00 0.00 H new ATOM 186 N LYS A 15 1.061 -6.327 -2.708 1.00 0.00 N ATOM 187 CA LYS A 15 2.410 -6.421 -3.239 1.00 0.00 C ATOM 188 C LYS A 15 2.953 -5.013 -3.493 1.00 0.00 C ATOM 189 O LYS A 15 4.107 -4.723 -3.180 1.00 0.00 O ATOM 190 CB LYS A 15 2.438 -7.323 -4.474 1.00 0.00 C ATOM 191 CG LYS A 15 3.583 -6.934 -5.412 1.00 0.00 C ATOM 192 CD LYS A 15 3.112 -5.931 -6.466 1.00 0.00 C ATOM 193 CE LYS A 15 4.086 -5.876 -7.646 1.00 0.00 C ATOM 194 NZ LYS A 15 3.835 -4.673 -8.470 1.00 0.00 N ATOM 0 H LYS A 15 0.394 -6.979 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 15 3.073 -6.893 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.552 -8.363 -4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.488 -7.250 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.400 -6.503 -4.834 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.975 -7.825 -5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.120 -6.211 -6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.023 -4.942 -6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.112 -5.864 -7.278 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.977 -6.772 -8.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.504 -4.651 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.862 -4.700 -8.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.962 -3.821 -7.888 1.00 0.00 H new ATOM 204 N GLN A 16 2.095 -4.176 -4.056 1.00 0.00 N ATOM 205 CA GLN A 16 2.474 -2.805 -4.356 1.00 0.00 C ATOM 206 C GLN A 16 2.978 -2.106 -3.092 1.00 0.00 C ATOM 207 O GLN A 16 3.986 -1.400 -3.128 1.00 0.00 O ATOM 208 CB GLN A 16 1.307 -2.037 -4.978 1.00 0.00 C ATOM 209 CG GLN A 16 0.710 -1.043 -3.981 1.00 0.00 C ATOM 210 CD GLN A 16 -0.473 -0.292 -4.595 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.488 -0.867 -4.954 1.00 0.00 O ATOM 212 NE2 GLN A 16 -0.288 1.021 -4.695 1.00 0.00 N ATOM 0 H GLN A 16 1.138 -4.420 -4.313 1.00 0.00 H new ATOM 0 HA GLN A 16 3.284 -2.824 -5.086 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.649 -1.505 -5.866 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.538 -2.738 -5.303 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.384 -1.572 -3.086 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.475 -0.331 -3.670 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.586 1.439 -4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.020 1.610 -5.091 1.00 0.00 H new ATOM 219 N VAL A 17 2.255 -2.326 -2.004 1.00 0.00 N ATOM 220 CA VAL A 17 2.617 -1.725 -0.730 1.00 0.00 C ATOM 221 C VAL A 17 4.071 -2.073 -0.403 1.00 0.00 C ATOM 222 O VAL A 17 4.782 -1.272 0.201 1.00 0.00 O ATOM 223 CB VAL A 17 1.636 -2.170 0.355 1.00 0.00 C ATOM 224 CG1 VAL A 17 2.008 -3.552 0.897 1.00 0.00 C ATOM 225 CG2 VAL A 17 1.563 -1.140 1.484 1.00 0.00 C ATOM 0 H VAL A 17 1.420 -2.912 -1.977 1.00 0.00 H new ATOM 0 HA VAL A 17 2.548 -0.639 -0.785 1.00 0.00 H new ATOM 0 HB VAL A 17 0.647 -2.242 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.295 -3.845 1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.985 -4.279 0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.010 -3.517 1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.858 -1.481 2.242 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.549 -1.021 1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.229 -0.183 1.083 1.00 0.00 H new ATOM 235 N LYS A 18 4.467 -3.268 -0.815 1.00 0.00 N ATOM 236 CA LYS A 18 5.823 -3.731 -0.571 1.00 0.00 C ATOM 237 C LYS A 18 6.804 -2.849 -1.346 1.00 0.00 C ATOM 238 O LYS A 18 7.894 -2.552 -0.859 1.00 0.00 O ATOM 239 CB LYS A 18 5.945 -5.222 -0.897 1.00 0.00 C ATOM 240 CG LYS A 18 7.244 -5.513 -1.651 1.00 0.00 C ATOM 241 CD LYS A 18 7.067 -5.293 -3.155 1.00 0.00 C ATOM 242 CE LYS A 18 6.733 -6.606 -3.865 1.00 0.00 C ATOM 243 NZ LYS A 18 6.640 -6.396 -5.326 1.00 0.00 N ATOM 0 H LYS A 18 3.874 -3.929 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 18 6.075 -3.637 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.917 -5.803 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.092 -5.538 -1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.038 -4.867 -1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.554 -6.541 -1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.271 -4.569 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.980 -4.871 -3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.500 -7.349 -3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.790 -7.001 -3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.142 -7.199 -5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.116 -5.518 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.596 -6.323 -5.728 1.00 0.00 H new ATOM 253 N LYS A 19 6.383 -2.458 -2.540 1.00 0.00 N ATOM 254 CA LYS A 19 7.212 -1.616 -3.387 1.00 0.00 C ATOM 255 C LYS A 19 7.379 -0.246 -2.729 1.00 0.00 C ATOM 256 O LYS A 19 8.275 0.516 -3.091 1.00 0.00 O ATOM 257 CB LYS A 19 6.639 -1.553 -4.804 1.00 0.00 C ATOM 258 CG LYS A 19 6.665 -0.121 -5.342 1.00 0.00 C ATOM 259 CD LYS A 19 5.540 0.716 -4.728 1.00 0.00 C ATOM 260 CE LYS A 19 4.380 0.881 -5.711 1.00 0.00 C ATOM 261 NZ LYS A 19 3.242 1.567 -5.059 1.00 0.00 N ATOM 0 H LYS A 19 5.479 -2.708 -2.941 1.00 0.00 H new ATOM 0 HA LYS A 19 8.209 -2.043 -3.490 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.215 -2.203 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.615 -1.927 -4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.628 0.338 -5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.563 -0.134 -6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.183 0.238 -3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.924 1.696 -4.445 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.709 1.454 -6.578 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.063 -0.096 -6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.403 1.507 -5.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.038 1.111 -4.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.484 2.566 -4.900 1.00 0.00 H new ATOM 271 N LEU A 20 6.502 0.028 -1.773 1.00 0.00 N ATOM 272 CA LEU A 20 6.541 1.294 -1.062 1.00 0.00 C ATOM 273 C LEU A 20 7.313 1.115 0.247 1.00 0.00 C ATOM 274 O LEU A 20 7.723 2.093 0.870 1.00 0.00 O ATOM 275 CB LEU A 20 5.128 1.845 -0.872 1.00 0.00 C ATOM 276 CG LEU A 20 4.565 1.775 0.550 1.00 0.00 C ATOM 277 CD1 LEU A 20 5.253 2.792 1.462 1.00 0.00 C ATOM 278 CD2 LEU A 20 3.044 1.943 0.546 1.00 0.00 C ATOM 0 H LEU A 20 5.760 -0.606 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 20 7.074 2.043 -1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.119 2.886 -1.194 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.455 1.301 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 20 4.778 0.785 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.835 2.722 2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.322 2.583 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.093 3.797 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.669 1.889 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.786 2.910 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.592 1.149 -0.048 1.00 0.00 H new ATOM 289 N PHE A 21 7.487 -0.143 0.627 1.00 0.00 N ATOM 290 CA PHE A 21 8.201 -0.464 1.851 1.00 0.00 C ATOM 291 C PHE A 21 9.658 -0.002 1.771 1.00 0.00 C ATOM 292 O PHE A 21 10.324 0.141 2.796 1.00 0.00 O ATOM 293 CB PHE A 21 8.169 -1.985 2.003 1.00 0.00 C ATOM 294 CG PHE A 21 7.751 -2.462 3.395 1.00 0.00 C ATOM 295 CD1 PHE A 21 6.505 -2.182 3.864 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.625 -3.166 4.164 1.00 0.00 C ATOM 297 CE1 PHE A 21 6.117 -2.625 5.156 1.00 0.00 C ATOM 298 CE2 PHE A 21 8.237 -3.609 5.456 1.00 0.00 C ATOM 299 CZ PHE A 21 6.991 -3.329 5.925 1.00 0.00 C ATOM 0 H PHE A 21 7.145 -0.952 0.108 1.00 0.00 H new ATOM 0 HA PHE A 21 7.733 0.038 2.698 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.481 -2.399 1.266 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.158 -2.384 1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.811 -1.623 3.254 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.614 -3.388 3.792 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.128 -2.403 5.528 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.931 -4.168 6.066 1.00 0.00 H new ATOM 0 HZ PHE A 21 6.696 -3.666 6.908 1.00 0.00 H new ATOM 308 N LYS A 22 10.110 0.217 0.545 1.00 0.00 N ATOM 309 CA LYS A 22 11.476 0.659 0.319 1.00 0.00 C ATOM 310 C LYS A 22 11.647 2.077 0.870 1.00 0.00 C ATOM 311 O LYS A 22 12.754 2.613 0.881 1.00 0.00 O ATOM 312 CB LYS A 22 11.844 0.526 -1.160 1.00 0.00 C ATOM 313 CG LYS A 22 10.637 0.816 -2.054 1.00 0.00 C ATOM 314 CD LYS A 22 9.952 2.122 -1.645 1.00 0.00 C ATOM 315 CE LYS A 22 10.884 3.318 -1.856 1.00 0.00 C ATOM 316 NZ LYS A 22 11.701 3.130 -3.075 1.00 0.00 N ATOM 0 H LYS A 22 9.555 0.097 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 22 12.177 0.021 0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.653 1.216 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.214 -0.480 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.957 0.879 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.926 -0.008 -1.989 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.042 2.258 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.654 2.068 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.298 4.233 -1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.535 3.437 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.036 4.054 -3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.518 2.524 -2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.124 2.679 -3.813 1.00 0.00 H new ATOM 326 N LYS A 23 10.534 2.643 1.313 1.00 0.00 N ATOM 327 CA LYS A 23 10.546 3.987 1.864 1.00 0.00 C ATOM 328 C LYS A 23 10.098 3.939 3.325 1.00 0.00 C ATOM 329 O LYS A 23 10.494 4.783 4.128 1.00 0.00 O ATOM 330 CB LYS A 23 9.710 4.930 0.995 1.00 0.00 C ATOM 331 CG LYS A 23 8.216 4.651 1.166 1.00 0.00 C ATOM 332 CD LYS A 23 7.448 5.942 1.460 1.00 0.00 C ATOM 333 CE LYS A 23 6.241 6.086 0.531 1.00 0.00 C ATOM 334 NZ LYS A 23 5.019 6.385 1.312 1.00 0.00 N ATOM 0 H LYS A 23 9.618 2.195 1.301 1.00 0.00 H new ATOM 0 HA LYS A 23 11.557 4.393 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.924 5.964 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.989 4.809 -0.052 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.823 4.188 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.066 3.941 1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.115 5.943 2.498 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.110 6.799 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.423 6.883 -0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.101 5.167 -0.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.187 6.329 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.922 5.694 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.088 7.342 1.712 1.00 0.00 H new ATOM 344 N TRP A 24 9.278 2.943 3.628 1.00 0.00 N ATOM 345 CA TRP A 24 8.772 2.775 4.979 1.00 0.00 C ATOM 346 C TRP A 24 9.796 1.957 5.769 1.00 0.00 C ATOM 347 O TRP A 24 10.557 1.183 5.190 1.00 0.00 O ATOM 348 CB TRP A 24 7.381 2.139 4.969 1.00 0.00 C ATOM 349 CG TRP A 24 6.251 3.120 4.650 1.00 0.00 C ATOM 350 CD1 TRP A 24 6.345 4.433 4.400 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.845 2.810 4.557 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.106 4.990 4.154 1.00 0.00 N ATOM 353 CE2 TRP A 24 4.164 3.972 4.252 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.168 1.589 4.725 1.00 0.00 C ATOM 355 CZ2 TRP A 24 2.776 4.028 4.089 1.00 0.00 C ATOM 356 CZ3 TRP A 24 2.780 1.661 4.558 1.00 0.00 C ATOM 357 CH2 TRP A 24 2.081 2.823 4.252 1.00 0.00 C ATOM 0 H TRP A 24 8.952 2.244 2.960 1.00 0.00 H new ATOM 0 HA TRP A 24 8.647 3.742 5.466 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.366 1.333 4.235 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.192 1.687 5.943 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.273 4.986 4.392 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.916 5.969 3.940 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.679 0.668 4.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.268 4.951 3.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.212 0.750 4.675 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.007 2.797 4.140 1.00 0.00 H new