USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 11 ASN :FLIP amide:sc= -0.0756 F(o=-1.7,f=-0.076) USER MOD Single : A 13 THR OG1 : rot 89:sc= 1.24 USER MOD Single : A 18 THR OG1 : rot 108:sc= -9.44! USER MOD Single : A 22 MET CE :methyl 149:sc= -1.39 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 0.368 8.357 -5.546 1.00 0.00 N ATOM 133 CA PHE A 9 -0.292 7.136 -5.987 1.00 0.00 C ATOM 134 C PHE A 9 0.423 5.902 -5.459 1.00 0.00 C ATOM 135 O PHE A 9 -0.208 4.900 -5.118 1.00 0.00 O ATOM 136 CB PHE A 9 -0.387 7.100 -7.516 1.00 0.00 C ATOM 137 CG PHE A 9 -1.367 8.088 -8.088 1.00 0.00 C ATOM 138 CD1 PHE A 9 -1.225 9.448 -7.864 1.00 0.00 C ATOM 139 CD2 PHE A 9 -2.436 7.649 -8.854 1.00 0.00 C ATOM 140 CE1 PHE A 9 -2.130 10.350 -8.392 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.344 8.546 -9.383 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.190 9.898 -9.152 1.00 0.00 C ATOM 0 HA PHE A 9 -1.303 7.132 -5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.599 7.296 -7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.673 6.096 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.398 9.808 -7.270 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.561 6.592 -9.040 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.008 11.408 -8.210 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.173 8.190 -9.976 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.898 10.601 -9.565 1.00 0.00 H new ATOM 152 N LEU A 10 1.735 5.992 -5.376 1.00 0.00 N ATOM 153 CA LEU A 10 2.544 4.889 -4.869 1.00 0.00 C ATOM 154 C LEU A 10 2.609 4.923 -3.349 1.00 0.00 C ATOM 155 O LEU A 10 2.155 3.995 -2.683 1.00 0.00 O ATOM 156 CB LEU A 10 3.960 4.927 -5.449 1.00 0.00 C ATOM 157 CG LEU A 10 4.047 4.779 -6.967 1.00 0.00 C ATOM 158 CD1 LEU A 10 5.499 4.757 -7.418 1.00 0.00 C ATOM 159 CD2 LEU A 10 3.324 3.522 -7.423 1.00 0.00 C ATOM 0 H LEU A 10 2.269 6.816 -5.652 1.00 0.00 H new ATOM 0 HA LEU A 10 2.067 3.961 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.426 5.870 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.545 4.131 -4.989 1.00 0.00 H new ATOM 0 HG LEU A 10 3.559 5.639 -7.426 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.542 4.651 -8.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.985 5.688 -7.125 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.012 3.917 -6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.397 3.433 -8.507 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.781 2.650 -6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.275 3.580 -7.133 1.00 0.00 H new ATOM 171 N ASN A 11 3.175 6.003 -2.807 1.00 0.00 N ATOM 172 CA ASN A 11 3.303 6.168 -1.358 1.00 0.00 C ATOM 173 C ASN A 11 2.029 5.729 -0.641 1.00 0.00 C ATOM 174 O ASN A 11 2.079 5.178 0.460 1.00 0.00 O ATOM 175 CB ASN A 11 3.614 7.629 -1.015 1.00 0.00 C ATOM 176 CG ASN A 11 4.931 8.129 -1.598 1.00 0.00 C ATOM 177 OD1 ASN A 11 5.681 7.256 -2.270 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 5.280 9.297 -1.432 1.00 0.00 N flip ATOM 0 H ASN A 11 3.553 6.778 -3.352 1.00 0.00 H new ATOM 0 HA ASN A 11 4.124 5.536 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.803 8.259 -1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.641 7.741 0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.682 9.939 -0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.168 9.623 -1.814 1.00 0.00 H new ATOM 185 N PHE A 12 0.892 5.968 -1.282 1.00 0.00 N ATOM 186 CA PHE A 12 -0.397 5.594 -0.718 1.00 0.00 C ATOM 187 C PHE A 12 -0.644 4.096 -0.898 1.00 0.00 C ATOM 188 O PHE A 12 -0.804 3.363 0.076 1.00 0.00 O ATOM 189 CB PHE A 12 -1.515 6.394 -1.393 1.00 0.00 C ATOM 190 CG PHE A 12 -2.893 6.160 -0.823 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.088 5.350 0.289 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.996 6.766 -1.403 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.355 5.152 0.805 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.264 6.570 -0.890 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.444 5.760 0.215 1.00 0.00 C ATOM 0 H PHE A 12 0.837 6.420 -2.195 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.390 5.820 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.281 7.456 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.529 6.147 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.240 4.870 0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.863 7.400 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.493 4.521 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.114 7.050 -1.352 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.435 5.603 0.616 1.00 0.00 H new ATOM 205 N THR A 13 -0.676 3.652 -2.152 1.00 0.00 N ATOM 206 CA THR A 13 -0.910 2.244 -2.462 1.00 0.00 C ATOM 207 C THR A 13 0.109 1.334 -1.774 1.00 0.00 C ATOM 208 O THR A 13 -0.159 0.154 -1.550 1.00 0.00 O ATOM 209 CB THR A 13 -0.865 2.024 -3.975 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.842 2.815 -4.626 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.100 0.583 -4.380 1.00 0.00 C ATOM 0 H THR A 13 -0.543 4.247 -2.970 1.00 0.00 H new ATOM 0 HA THR A 13 -1.899 1.984 -2.084 1.00 0.00 H new ATOM 0 HB THR A 13 0.143 2.310 -4.277 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.461 3.691 -4.846 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.055 0.498 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.333 -0.050 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.082 0.263 -4.032 1.00 0.00 H new ATOM 219 N ILE A 14 1.271 1.881 -1.434 1.00 0.00 N ATOM 220 CA ILE A 14 2.306 1.097 -0.772 1.00 0.00 C ATOM 221 C ILE A 14 2.086 1.077 0.724 1.00 0.00 C ATOM 222 O ILE A 14 1.647 0.078 1.288 1.00 0.00 O ATOM 223 CB ILE A 14 3.734 1.607 -1.105 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.790 0.786 -0.362 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.904 3.088 -0.814 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.743 -0.692 -0.680 1.00 0.00 C ATOM 0 H ILE A 14 1.518 2.856 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 14 2.229 0.079 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 14 3.876 1.475 -2.178 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.779 1.171 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.655 0.923 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.920 3.394 -1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.195 3.660 -1.413 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.719 3.274 0.244 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.520 -1.210 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.767 -1.093 -0.405 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.908 -0.840 -1.747 1.00 0.00 H new ATOM 238 N VAL A 15 2.366 2.196 1.343 1.00 0.00 N ATOM 239 CA VAL A 15 2.187 2.356 2.783 1.00 0.00 C ATOM 240 C VAL A 15 0.826 1.818 3.218 1.00 0.00 C ATOM 241 O VAL A 15 0.652 1.381 4.356 1.00 0.00 O ATOM 242 CB VAL A 15 2.284 3.834 3.194 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.085 3.995 4.695 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.618 4.427 2.761 1.00 0.00 C ATOM 0 H VAL A 15 2.725 3.027 0.873 1.00 0.00 H new ATOM 0 HA VAL A 15 2.982 1.793 3.272 1.00 0.00 H new ATOM 0 HB VAL A 15 1.487 4.379 2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.158 5.050 4.961 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.101 3.618 4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.853 3.433 5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.666 5.474 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.431 3.876 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.713 4.356 1.677 1.00 0.00 H new ATOM 254 N LEU A 16 -0.131 1.842 2.300 1.00 0.00 N ATOM 255 CA LEU A 16 -1.464 1.342 2.587 1.00 0.00 C ATOM 256 C LEU A 16 -1.458 -0.178 2.534 1.00 0.00 C ATOM 257 O LEU A 16 -1.623 -0.843 3.553 1.00 0.00 O ATOM 258 CB LEU A 16 -2.488 1.918 1.599 1.00 0.00 C ATOM 259 CG LEU A 16 -3.950 1.525 1.845 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.154 0.025 1.683 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.392 1.973 3.230 1.00 0.00 C ATOM 0 H LEU A 16 -0.007 2.202 1.354 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.755 1.662 3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.415 3.005 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.211 1.602 0.593 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.563 2.029 1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.200 -0.222 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.881 -0.272 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.527 -0.507 2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.432 1.687 3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.765 1.497 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.297 3.056 3.310 1.00 0.00 H new ATOM 273 N ILE A 17 -1.238 -0.737 1.349 1.00 0.00 N ATOM 274 CA ILE A 17 -1.188 -2.182 1.205 1.00 0.00 C ATOM 275 C ILE A 17 -0.158 -2.776 2.161 1.00 0.00 C ATOM 276 O ILE A 17 -0.210 -3.960 2.501 1.00 0.00 O ATOM 277 CB ILE A 17 -0.846 -2.568 -0.243 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.897 -1.986 -1.187 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.768 -4.082 -0.393 1.00 0.00 C ATOM 280 CD1 ILE A 17 -1.563 -2.175 -2.644 1.00 0.00 C ATOM 0 H ILE A 17 -1.093 -0.216 0.484 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.170 -2.585 1.451 1.00 0.00 H new ATOM 0 HB ILE A 17 0.130 -2.157 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.860 -2.453 -0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.008 -0.921 -0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.525 -4.333 -1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.005 -4.474 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.729 -4.524 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.351 -1.738 -3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.616 -1.684 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.480 -3.240 -2.863 1.00 0.00 H new ATOM 292 N THR A 18 0.768 -1.933 2.599 1.00 0.00 N ATOM 293 CA THR A 18 1.810 -2.329 3.517 1.00 0.00 C ATOM 294 C THR A 18 1.299 -2.382 4.954 1.00 0.00 C ATOM 295 O THR A 18 1.529 -3.361 5.662 1.00 0.00 O ATOM 296 CB THR A 18 2.962 -1.342 3.402 1.00 0.00 C ATOM 297 OG1 THR A 18 2.496 -0.032 3.564 1.00 0.00 O ATOM 298 CG2 THR A 18 3.708 -1.429 2.088 1.00 0.00 C ATOM 0 H THR A 18 0.811 -0.952 2.322 1.00 0.00 H new ATOM 0 HA THR A 18 2.148 -3.332 3.257 1.00 0.00 H new ATOM 0 HB THR A 18 3.661 -1.611 4.194 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.789 0.314 4.433 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.515 -0.696 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.125 -2.429 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.022 -1.224 1.266 1.00 0.00 H new ATOM 306 N VAL A 19 0.608 -1.328 5.395 1.00 0.00 N ATOM 307 CA VAL A 19 0.090 -1.294 6.761 1.00 0.00 C ATOM 308 C VAL A 19 -0.678 -2.576 7.040 1.00 0.00 C ATOM 309 O VAL A 19 -0.461 -3.246 8.048 1.00 0.00 O ATOM 310 CB VAL A 19 -0.819 -0.069 7.007 1.00 0.00 C ATOM 311 CG1 VAL A 19 -2.203 -0.237 6.409 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.898 0.260 8.489 1.00 0.00 C ATOM 0 H VAL A 19 0.398 -0.501 4.836 1.00 0.00 H new ATOM 0 HA VAL A 19 0.938 -1.209 7.440 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.358 0.773 6.490 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.798 0.653 6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.119 -0.379 5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.688 -1.106 6.853 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.544 1.126 8.636 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.307 -0.593 9.030 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.100 0.484 8.866 1.00 0.00 H new ATOM 322 N ILE A 20 -1.552 -2.918 6.106 1.00 0.00 N ATOM 323 CA ILE A 20 -2.338 -4.147 6.213 1.00 0.00 C ATOM 324 C ILE A 20 -1.423 -5.374 6.202 1.00 0.00 C ATOM 325 O ILE A 20 -1.179 -5.987 7.239 1.00 0.00 O ATOM 326 CB ILE A 20 -3.393 -4.302 5.092 1.00 0.00 C ATOM 327 CG1 ILE A 20 -4.558 -3.315 5.249 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.927 -5.729 5.042 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.192 -1.868 5.037 1.00 0.00 C ATOM 0 H ILE A 20 -1.738 -2.368 5.267 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.872 -4.074 7.161 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.888 -4.074 4.153 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.342 -3.584 4.542 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.978 -3.426 6.249 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.667 -5.813 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.105 -6.418 4.848 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.391 -5.978 5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.077 -1.246 5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.432 -1.575 5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.802 -1.736 4.028 1.00 0.00 H new ATOM 341 N LEU A 21 -0.930 -5.725 5.013 1.00 0.00 N ATOM 342 CA LEU A 21 -0.050 -6.884 4.837 1.00 0.00 C ATOM 343 C LEU A 21 0.988 -6.981 5.940 1.00 0.00 C ATOM 344 O LEU A 21 1.394 -8.073 6.327 1.00 0.00 O ATOM 345 CB LEU A 21 0.623 -6.813 3.477 1.00 0.00 C ATOM 346 CG LEU A 21 -0.358 -6.801 2.316 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.358 -6.531 1.002 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.120 -8.113 2.239 1.00 0.00 C ATOM 0 H LEU A 21 -1.127 -5.219 4.150 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.663 -7.784 4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.239 -5.915 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.294 -7.665 3.367 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.071 -5.996 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.366 -6.528 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.854 -5.562 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.100 -7.310 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.816 -8.081 1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.417 -8.934 2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.674 -8.267 3.165 1.00 0.00 H new ATOM 360 N MET A 22 1.400 -5.847 6.468 1.00 0.00 N ATOM 361 CA MET A 22 2.361 -5.854 7.549 1.00 0.00 C ATOM 362 C MET A 22 1.642 -6.134 8.858 1.00 0.00 C ATOM 363 O MET A 22 2.035 -7.020 9.623 1.00 0.00 O ATOM 364 CB MET A 22 3.117 -4.524 7.620 1.00 0.00 C ATOM 365 CG MET A 22 3.999 -4.258 6.410 1.00 0.00 C ATOM 366 SD MET A 22 4.842 -2.666 6.501 1.00 0.00 S ATOM 367 CE MET A 22 5.762 -2.683 4.966 1.00 0.00 C ATOM 0 H MET A 22 1.090 -4.922 6.171 1.00 0.00 H new ATOM 0 HA MET A 22 3.095 -6.639 7.366 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.397 -3.712 7.720 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.735 -4.515 8.518 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.740 -5.053 6.324 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.390 -4.291 5.507 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.874 -1.663 4.597 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.747 -3.117 5.137 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.226 -3.279 4.227 1.00 0.00 H new ATOM 377 N TRP A 23 0.566 -5.389 9.088 1.00 0.00 N ATOM 378 CA TRP A 23 -0.236 -5.535 10.285 1.00 0.00 C ATOM 379 C TRP A 23 -0.890 -6.898 10.346 1.00 0.00 C ATOM 380 O TRP A 23 -1.343 -7.321 11.409 1.00 0.00 O ATOM 381 CB TRP A 23 -1.300 -4.438 10.354 1.00 0.00 C ATOM 382 CG TRP A 23 -2.156 -4.516 11.581 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.740 -4.420 12.877 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.574 -4.711 11.628 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.813 -4.541 13.728 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.949 -4.721 12.984 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.562 -4.878 10.654 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.271 -4.891 13.390 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.873 -5.047 11.058 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.217 -5.051 12.415 1.00 0.00 C ATOM 0 H TRP A 23 0.230 -4.670 8.447 1.00 0.00 H new ATOM 0 HA TRP A 23 0.429 -5.439 11.143 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.810 -3.465 10.323 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.936 -4.503 9.471 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.717 -4.271 13.189 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.770 -4.503 14.746 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.306 -4.875 9.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.539 -4.896 14.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.645 -5.178 10.314 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.251 -5.183 12.698 1.00 0.00 H new ATOM 401 N LEU A 24 -0.932 -7.600 9.218 1.00 0.00 N ATOM 402 CA LEU A 24 -1.529 -8.921 9.215 1.00 0.00 C ATOM 403 C LEU A 24 -0.675 -9.964 8.489 1.00 0.00 C ATOM 404 O LEU A 24 -0.447 -11.040 9.044 1.00 0.00 O ATOM 405 CB LEU A 24 -2.993 -8.899 8.733 1.00 0.00 C ATOM 406 CG LEU A 24 -3.263 -8.355 7.329 1.00 0.00 C ATOM 407 CD1 LEU A 24 -2.697 -9.279 6.267 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.757 -8.156 7.123 1.00 0.00 C ATOM 0 H LEU A 24 -0.569 -7.283 8.319 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.555 -9.245 10.255 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.378 -9.918 8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.572 -8.306 9.441 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.763 -7.391 7.234 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.904 -8.867 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.620 -9.373 6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.161 -10.262 6.355 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.938 -7.768 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.271 -9.110 7.241 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.135 -7.447 7.860 1.00 0.00 H new