USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=3 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 : amide:sc= -6.52! K(o=-6.5!,f=-3.8) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 149:sc= 0.738 USER MOD Single : A 22 MET CE :methyl -158:sc= -0.259 (180deg=-1.09) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.281 7.730 -6.026 1.00 0.00 N ATOM 133 CA PHE A 9 -0.692 6.348 -5.813 1.00 0.00 C ATOM 134 C PHE A 9 0.463 5.499 -5.315 1.00 0.00 C ATOM 135 O PHE A 9 0.270 4.539 -4.568 1.00 0.00 O ATOM 136 CB PHE A 9 -1.285 5.744 -7.094 1.00 0.00 C ATOM 137 CG PHE A 9 -0.316 5.624 -8.241 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.790 4.790 -8.163 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.514 6.351 -9.400 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.674 4.686 -9.219 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.366 6.252 -10.461 1.00 0.00 C ATOM 142 CZ PHE A 9 1.463 5.418 -10.370 1.00 0.00 C ATOM 0 HA PHE A 9 -1.465 6.353 -5.045 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.679 4.754 -6.864 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.129 6.357 -7.412 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.962 4.215 -7.265 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.369 7.006 -9.477 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.530 4.032 -9.144 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.196 6.826 -11.360 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.153 5.339 -11.197 1.00 0.00 H new ATOM 152 N LEU A 10 1.659 5.846 -5.753 1.00 0.00 N ATOM 153 CA LEU A 10 2.857 5.102 -5.376 1.00 0.00 C ATOM 154 C LEU A 10 2.973 4.954 -3.853 1.00 0.00 C ATOM 155 O LEU A 10 3.108 3.841 -3.351 1.00 0.00 O ATOM 156 CB LEU A 10 4.126 5.714 -6.015 1.00 0.00 C ATOM 157 CG LEU A 10 4.514 7.157 -5.641 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.367 8.131 -5.858 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.038 7.232 -4.220 1.00 0.00 C ATOM 0 H LEU A 10 1.832 6.639 -6.371 1.00 0.00 H new ATOM 0 HA LEU A 10 2.763 4.093 -5.777 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.968 5.069 -5.764 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.005 5.673 -7.097 1.00 0.00 H new ATOM 0 HG LEU A 10 5.318 7.457 -6.312 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.686 9.136 -5.581 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.074 8.119 -6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.518 7.837 -5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.304 8.262 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.268 6.889 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.920 6.599 -4.123 1.00 0.00 H new ATOM 171 N ASN A 11 2.872 6.050 -3.111 1.00 0.00 N ATOM 172 CA ASN A 11 2.934 5.970 -1.653 1.00 0.00 C ATOM 173 C ASN A 11 1.568 5.627 -1.075 1.00 0.00 C ATOM 174 O ASN A 11 1.472 4.930 -0.067 1.00 0.00 O ATOM 175 CB ASN A 11 3.463 7.273 -1.038 1.00 0.00 C ATOM 176 CG ASN A 11 4.965 7.484 -1.211 1.00 0.00 C ATOM 177 OD1 ASN A 11 5.484 8.546 -0.869 1.00 0.00 O ATOM 178 ND2 ASN A 11 5.682 6.470 -1.691 1.00 0.00 N ATOM 0 H ASN A 11 2.749 6.991 -3.485 1.00 0.00 H new ATOM 0 HA ASN A 11 3.633 5.173 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.935 8.114 -1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.227 7.281 0.026 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.694 6.560 -1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.220 5.603 -1.965 1.00 0.00 H new ATOM 185 N PHE A 12 0.506 6.101 -1.719 1.00 0.00 N ATOM 186 CA PHE A 12 -0.842 5.815 -1.251 1.00 0.00 C ATOM 187 C PHE A 12 -1.069 4.305 -1.155 1.00 0.00 C ATOM 188 O PHE A 12 -1.622 3.810 -0.174 1.00 0.00 O ATOM 189 CB PHE A 12 -1.868 6.443 -2.197 1.00 0.00 C ATOM 190 CG PHE A 12 -3.296 6.261 -1.765 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.748 6.809 -0.575 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.187 5.551 -2.553 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.062 6.651 -0.180 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.502 5.388 -2.162 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.940 5.939 -0.973 1.00 0.00 C ATOM 0 H PHE A 12 0.553 6.679 -2.558 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.964 6.246 -0.257 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.660 7.509 -2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.743 6.011 -3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.065 7.366 0.050 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.850 5.120 -3.484 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.403 7.084 0.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.186 4.831 -2.785 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.967 5.813 -0.664 1.00 0.00 H new ATOM 205 N THR A 13 -0.646 3.576 -2.184 1.00 0.00 N ATOM 206 CA THR A 13 -0.823 2.126 -2.216 1.00 0.00 C ATOM 207 C THR A 13 0.372 1.372 -1.620 1.00 0.00 C ATOM 208 O THR A 13 0.252 0.200 -1.263 1.00 0.00 O ATOM 209 CB THR A 13 -1.061 1.664 -3.657 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.215 2.282 -4.196 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.244 0.166 -3.788 1.00 0.00 C ATOM 0 H THR A 13 -0.180 3.963 -3.004 1.00 0.00 H new ATOM 0 HA THR A 13 -1.691 1.894 -1.599 1.00 0.00 H new ATOM 0 HB THR A 13 -0.162 1.953 -4.202 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.350 1.976 -5.117 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.408 -0.090 -4.835 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.351 -0.343 -3.426 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.105 -0.148 -3.198 1.00 0.00 H new ATOM 219 N ILE A 14 1.514 2.042 -1.495 1.00 0.00 N ATOM 220 CA ILE A 14 2.706 1.409 -0.929 1.00 0.00 C ATOM 221 C ILE A 14 2.821 1.708 0.554 1.00 0.00 C ATOM 222 O ILE A 14 3.591 1.077 1.275 1.00 0.00 O ATOM 223 CB ILE A 14 3.990 1.835 -1.655 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.966 1.343 -3.105 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.225 1.309 -0.935 1.00 0.00 C ATOM 226 CD1 ILE A 14 3.912 -0.164 -3.229 1.00 0.00 C ATOM 0 H ILE A 14 1.641 3.015 -1.775 1.00 0.00 H new ATOM 0 HA ILE A 14 2.590 0.334 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 14 4.038 2.924 -1.653 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.102 1.773 -3.612 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.853 1.711 -3.620 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.120 1.625 -1.470 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.250 1.705 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.189 0.220 -0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.897 -0.442 -4.283 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.789 -0.600 -2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.011 -0.537 -2.743 1.00 0.00 H new ATOM 238 N VAL A 15 2.024 2.656 1.006 1.00 0.00 N ATOM 239 CA VAL A 15 1.992 3.020 2.405 1.00 0.00 C ATOM 240 C VAL A 15 0.735 2.441 3.031 1.00 0.00 C ATOM 241 O VAL A 15 0.706 2.118 4.217 1.00 0.00 O ATOM 242 CB VAL A 15 1.998 4.546 2.596 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.950 4.905 4.074 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.220 5.162 1.933 1.00 0.00 C ATOM 0 H VAL A 15 1.386 3.191 0.417 1.00 0.00 H new ATOM 0 HA VAL A 15 2.885 2.620 2.885 1.00 0.00 H new ATOM 0 HB VAL A 15 1.107 4.954 2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.955 5.989 4.185 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.041 4.499 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.820 4.484 4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.207 6.242 2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.124 4.747 2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.206 4.939 0.866 1.00 0.00 H new ATOM 254 N LEU A 16 -0.307 2.302 2.214 1.00 0.00 N ATOM 255 CA LEU A 16 -1.565 1.756 2.700 1.00 0.00 C ATOM 256 C LEU A 16 -1.584 0.237 2.634 1.00 0.00 C ATOM 257 O LEU A 16 -1.824 -0.424 3.644 1.00 0.00 O ATOM 258 CB LEU A 16 -2.756 2.338 1.940 1.00 0.00 C ATOM 259 CG LEU A 16 -2.985 3.834 2.153 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.190 4.304 1.357 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.172 4.138 3.632 1.00 0.00 C ATOM 0 H LEU A 16 -0.303 2.557 1.226 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.652 2.047 3.747 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.614 2.155 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.656 1.801 2.238 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.106 4.373 1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.340 5.371 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.020 4.119 0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.076 3.760 1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.334 5.208 3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.035 3.590 4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.281 3.834 4.181 1.00 0.00 H new ATOM 273 N ILE A 17 -1.313 -0.327 1.460 1.00 0.00 N ATOM 274 CA ILE A 17 -1.294 -1.777 1.334 1.00 0.00 C ATOM 275 C ILE A 17 -0.127 -2.357 2.122 1.00 0.00 C ATOM 276 O ILE A 17 -0.094 -3.549 2.422 1.00 0.00 O ATOM 277 CB ILE A 17 -1.232 -2.246 -0.140 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.522 -1.875 -0.881 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.998 -3.749 -0.218 1.00 0.00 C ATOM 280 CD1 ILE A 17 -2.813 -0.392 -0.912 1.00 0.00 C ATOM 0 H ILE A 17 -1.108 0.185 0.602 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.233 -2.147 1.746 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.396 -1.738 -0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.458 -2.243 -1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.360 -2.389 -0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.958 -4.057 -1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.055 -3.996 0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.813 -4.271 0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.742 -0.215 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.911 -0.019 0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.996 0.129 -1.412 1.00 0.00 H new ATOM 292 N THR A 18 0.820 -1.500 2.477 1.00 0.00 N ATOM 293 CA THR A 18 1.974 -1.938 3.248 1.00 0.00 C ATOM 294 C THR A 18 1.665 -1.944 4.741 1.00 0.00 C ATOM 295 O THR A 18 2.068 -2.861 5.457 1.00 0.00 O ATOM 296 CB THR A 18 3.191 -1.061 2.950 1.00 0.00 C ATOM 297 OG1 THR A 18 3.565 -1.187 1.590 1.00 0.00 O ATOM 298 CG2 THR A 18 4.402 -1.402 3.792 1.00 0.00 C ATOM 0 H THR A 18 0.813 -0.507 2.246 1.00 0.00 H new ATOM 0 HA THR A 18 2.209 -2.960 2.949 1.00 0.00 H new ATOM 0 HB THR A 18 2.883 -0.043 3.190 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.954 -0.343 1.278 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.227 -0.741 3.527 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.159 -1.275 4.847 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.693 -2.436 3.609 1.00 0.00 H new ATOM 306 N VAL A 19 0.943 -0.929 5.217 1.00 0.00 N ATOM 307 CA VAL A 19 0.595 -0.866 6.632 1.00 0.00 C ATOM 308 C VAL A 19 -0.416 -1.950 6.999 1.00 0.00 C ATOM 309 O VAL A 19 -0.332 -2.551 8.075 1.00 0.00 O ATOM 310 CB VAL A 19 0.042 0.517 7.034 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.366 0.531 8.501 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.075 1.599 6.763 1.00 0.00 C ATOM 0 H VAL A 19 0.594 -0.154 4.654 1.00 0.00 H new ATOM 0 HA VAL A 19 1.518 -1.035 7.186 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.843 0.719 6.431 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.753 1.516 8.762 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.139 -0.219 8.671 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.501 0.306 9.122 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.670 2.569 7.052 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.976 1.395 7.342 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.321 1.610 5.701 1.00 0.00 H new ATOM 322 N ILE A 20 -1.369 -2.215 6.113 1.00 0.00 N ATOM 323 CA ILE A 20 -2.351 -3.227 6.374 1.00 0.00 C ATOM 324 C ILE A 20 -1.705 -4.611 6.340 1.00 0.00 C ATOM 325 O ILE A 20 -1.807 -5.377 7.303 1.00 0.00 O ATOM 326 CB ILE A 20 -3.515 -3.130 5.374 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.039 -3.328 3.936 1.00 0.00 C ATOM 328 CG2 ILE A 20 -4.225 -1.792 5.522 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.141 -3.177 2.908 1.00 0.00 C ATOM 0 H ILE A 20 -1.471 -1.739 5.217 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.760 -3.067 7.371 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.218 -3.932 5.600 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.251 -2.607 3.720 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.598 -4.320 3.841 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.047 -1.735 4.809 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.616 -1.698 6.535 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.521 -0.983 5.329 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.731 -3.331 1.910 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.920 -3.916 3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.567 -2.176 2.975 1.00 0.00 H new ATOM 341 N LEU A 21 -0.995 -4.931 5.257 1.00 0.00 N ATOM 342 CA LEU A 21 -0.329 -6.219 5.183 1.00 0.00 C ATOM 343 C LEU A 21 0.651 -6.412 6.322 1.00 0.00 C ATOM 344 O LEU A 21 0.637 -7.457 6.961 1.00 0.00 O ATOM 345 CB LEU A 21 0.353 -6.451 3.852 1.00 0.00 C ATOM 346 CG LEU A 21 -0.568 -7.020 2.781 1.00 0.00 C ATOM 347 CD1 LEU A 21 -1.217 -8.309 3.263 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.622 -6.011 2.356 1.00 0.00 C ATOM 0 H LEU A 21 -0.871 -4.330 4.442 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.117 -6.967 5.277 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.768 -5.507 3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.191 -7.133 3.997 1.00 0.00 H new ATOM 0 HG LEU A 21 0.041 -7.245 1.906 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.871 -8.700 2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.444 -9.043 3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.801 -8.108 4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.261 -6.452 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.228 -5.733 3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.134 -5.123 1.954 1.00 0.00 H new ATOM 360 N MET A 22 1.500 -5.418 6.593 1.00 0.00 N ATOM 361 CA MET A 22 2.467 -5.552 7.683 1.00 0.00 C ATOM 362 C MET A 22 1.767 -6.067 8.934 1.00 0.00 C ATOM 363 O MET A 22 2.223 -7.020 9.560 1.00 0.00 O ATOM 364 CB MET A 22 3.188 -4.229 7.985 1.00 0.00 C ATOM 365 CG MET A 22 2.297 -3.141 8.544 1.00 0.00 C ATOM 366 SD MET A 22 3.221 -1.661 8.999 1.00 0.00 S ATOM 367 CE MET A 22 4.339 -2.327 10.230 1.00 0.00 C ATOM 0 H MET A 22 1.538 -4.533 6.087 1.00 0.00 H new ATOM 0 HA MET A 22 3.225 -6.268 7.365 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.993 -4.422 8.695 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.652 -3.865 7.068 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.540 -2.880 7.805 1.00 0.00 H new ATOM 0 HG3 MET A 22 1.770 -3.521 9.420 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.691 -1.522 10.875 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.817 -3.071 10.831 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.190 -2.794 9.734 1.00 0.00 H new ATOM 377 N TRP A 23 0.632 -5.464 9.273 1.00 0.00 N ATOM 378 CA TRP A 23 -0.127 -5.899 10.429 1.00 0.00 C ATOM 379 C TRP A 23 -0.646 -7.310 10.208 1.00 0.00 C ATOM 380 O TRP A 23 -1.010 -8.006 11.153 1.00 0.00 O ATOM 381 CB TRP A 23 -1.281 -4.937 10.713 1.00 0.00 C ATOM 382 CG TRP A 23 -2.085 -5.315 11.919 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.629 -5.464 13.197 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.489 -5.583 11.961 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.663 -5.816 14.030 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.817 -5.893 13.294 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.499 -5.591 10.999 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.115 -6.209 13.687 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.788 -5.902 11.389 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.087 -6.208 12.723 1.00 0.00 C ATOM 0 H TRP A 23 0.224 -4.679 8.765 1.00 0.00 H new ATOM 0 HA TRP A 23 0.531 -5.900 11.298 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.881 -3.932 10.852 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.938 -4.902 9.844 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.604 -5.325 13.508 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.585 -5.991 15.032 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.278 -5.358 9.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.346 -6.446 14.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.578 -5.909 10.653 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.104 -6.448 12.996 1.00 0.00 H new ATOM 401 N LEU A 24 -0.679 -7.722 8.946 1.00 0.00 N ATOM 402 CA LEU A 24 -1.153 -9.052 8.591 1.00 0.00 C ATOM 403 C LEU A 24 -0.035 -10.073 8.334 1.00 0.00 C ATOM 404 O LEU A 24 0.103 -11.021 9.108 1.00 0.00 O ATOM 405 CB LEU A 24 -2.109 -9.010 7.391 1.00 0.00 C ATOM 406 CG LEU A 24 -3.538 -8.528 7.684 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.555 -7.114 8.240 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.389 -8.611 6.426 1.00 0.00 C ATOM 0 H LEU A 24 -0.383 -7.153 8.153 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.692 -9.397 9.473 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.677 -8.360 6.630 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.165 -10.010 6.962 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.958 -9.185 8.446 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.584 -6.811 8.433 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.986 -7.082 9.169 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.107 -6.433 7.516 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.399 -8.267 6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.953 -7.982 5.650 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.425 -9.644 6.079 1.00 0.00 H new