USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=2 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= -4.02! C(o=-4!,f=-5.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 89:sc= 1.09 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -1.466 9.027 -4.681 1.00 0.00 N ATOM 133 CA PHE A 9 -1.856 7.645 -4.470 1.00 0.00 C ATOM 134 C PHE A 9 -0.696 6.689 -4.749 1.00 0.00 C ATOM 135 O PHE A 9 -0.816 5.488 -4.520 1.00 0.00 O ATOM 136 CB PHE A 9 -3.086 7.279 -5.322 1.00 0.00 C ATOM 137 CG PHE A 9 -2.907 7.400 -6.815 1.00 0.00 C ATOM 138 CD1 PHE A 9 -1.728 7.873 -7.367 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.940 7.038 -7.667 1.00 0.00 C ATOM 140 CE1 PHE A 9 -1.581 7.980 -8.738 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.799 7.143 -9.037 1.00 0.00 C ATOM 142 CZ PHE A 9 -2.618 7.614 -9.574 1.00 0.00 C ATOM 0 HA PHE A 9 -2.129 7.539 -3.420 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.373 6.253 -5.091 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.916 7.918 -5.021 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.914 8.162 -6.719 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.867 6.669 -7.254 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.656 8.350 -9.155 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.612 6.857 -9.687 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.505 7.696 -10.645 1.00 0.00 H new ATOM 152 N LEU A 10 0.435 7.226 -5.220 1.00 0.00 N ATOM 153 CA LEU A 10 1.606 6.400 -5.495 1.00 0.00 C ATOM 154 C LEU A 10 2.076 5.722 -4.216 1.00 0.00 C ATOM 155 O LEU A 10 1.873 4.522 -4.022 1.00 0.00 O ATOM 156 CB LEU A 10 2.763 7.219 -6.089 1.00 0.00 C ATOM 157 CG LEU A 10 2.518 7.850 -7.465 1.00 0.00 C ATOM 158 CD1 LEU A 10 2.041 6.803 -8.457 1.00 0.00 C ATOM 159 CD2 LEU A 10 1.539 9.010 -7.378 1.00 0.00 C ATOM 0 H LEU A 10 0.560 8.219 -5.416 1.00 0.00 H new ATOM 0 HA LEU A 10 1.309 5.652 -6.230 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.013 8.015 -5.388 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.637 6.572 -6.161 1.00 0.00 H new ATOM 0 HG LEU A 10 3.466 8.251 -7.823 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.873 7.271 -9.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.797 6.024 -8.556 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.110 6.362 -8.101 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.388 9.434 -8.371 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.586 8.653 -6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.940 9.775 -6.714 1.00 0.00 H new ATOM 171 N ASN A 11 2.704 6.497 -3.339 1.00 0.00 N ATOM 172 CA ASN A 11 3.190 5.951 -2.087 1.00 0.00 C ATOM 173 C ASN A 11 2.017 5.495 -1.227 1.00 0.00 C ATOM 174 O ASN A 11 2.123 4.514 -0.495 1.00 0.00 O ATOM 175 CB ASN A 11 4.062 6.966 -1.338 1.00 0.00 C ATOM 176 CG ASN A 11 3.294 8.184 -0.873 1.00 0.00 C ATOM 177 OD1 ASN A 11 2.393 8.078 -0.046 1.00 0.00 O ATOM 178 ND2 ASN A 11 3.648 9.348 -1.405 1.00 0.00 N ATOM 0 H ASN A 11 2.885 7.492 -3.473 1.00 0.00 H new ATOM 0 HA ASN A 11 3.817 5.087 -2.308 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.515 6.479 -0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.877 7.285 -1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.165 10.203 -1.129 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.403 9.387 -2.089 1.00 0.00 H new ATOM 185 N PHE A 12 0.878 6.183 -1.329 1.00 0.00 N ATOM 186 CA PHE A 12 -0.288 5.780 -0.550 1.00 0.00 C ATOM 187 C PHE A 12 -0.775 4.386 -0.945 1.00 0.00 C ATOM 188 O PHE A 12 -1.303 3.658 -0.112 1.00 0.00 O ATOM 189 CB PHE A 12 -1.431 6.791 -0.677 1.00 0.00 C ATOM 190 CG PHE A 12 -1.198 8.067 0.083 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.101 8.863 -0.186 1.00 0.00 C ATOM 192 CD2 PHE A 12 -2.076 8.456 1.082 1.00 0.00 C ATOM 193 CE1 PHE A 12 0.119 10.026 0.525 1.00 0.00 C ATOM 194 CE2 PHE A 12 -1.864 9.620 1.795 1.00 0.00 C ATOM 195 CZ PHE A 12 -0.764 10.406 1.517 1.00 0.00 C ATOM 0 H PHE A 12 0.741 6.999 -1.926 1.00 0.00 H new ATOM 0 HA PHE A 12 0.029 5.751 0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.579 7.028 -1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.353 6.330 -0.322 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.592 8.572 -0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.936 7.842 1.306 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.981 10.638 0.306 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.558 9.914 2.569 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.594 11.316 2.074 1.00 0.00 H new ATOM 205 N THR A 13 -0.609 4.013 -2.213 1.00 0.00 N ATOM 206 CA THR A 13 -1.066 2.701 -2.666 1.00 0.00 C ATOM 207 C THR A 13 -0.085 1.594 -2.287 1.00 0.00 C ATOM 208 O THR A 13 -0.487 0.457 -2.046 1.00 0.00 O ATOM 209 CB THR A 13 -1.296 2.687 -4.182 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.893 1.465 -4.580 1.00 0.00 O ATOM 211 CG2 THR A 13 -0.025 2.838 -4.991 1.00 0.00 C ATOM 0 H THR A 13 -0.170 4.588 -2.932 1.00 0.00 H new ATOM 0 HA THR A 13 -2.012 2.509 -2.160 1.00 0.00 H new ATOM 0 HB THR A 13 -1.941 3.543 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.035 1.471 -5.550 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.266 2.819 -6.054 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.453 3.786 -4.744 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.654 2.018 -4.758 1.00 0.00 H new ATOM 219 N ILE A 14 1.200 1.918 -2.225 1.00 0.00 N ATOM 220 CA ILE A 14 2.196 0.940 -1.872 1.00 0.00 C ATOM 221 C ILE A 14 2.394 0.904 -0.376 1.00 0.00 C ATOM 222 O ILE A 14 2.463 -0.161 0.237 1.00 0.00 O ATOM 223 CB ILE A 14 3.516 1.182 -2.619 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.007 2.632 -2.538 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.404 0.737 -4.068 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.599 3.011 -1.203 1.00 0.00 C ATOM 0 H ILE A 14 1.567 2.850 -2.416 1.00 0.00 H new ATOM 0 HA ILE A 14 1.836 -0.040 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 14 4.266 0.575 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.755 2.794 -3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.173 3.299 -2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.350 0.918 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.169 -0.327 -4.105 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.612 1.301 -4.562 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.921 4.052 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.848 2.884 -0.423 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.456 2.371 -0.990 1.00 0.00 H new ATOM 238 N VAL A 15 2.423 2.075 0.202 1.00 0.00 N ATOM 239 CA VAL A 15 2.543 2.215 1.643 1.00 0.00 C ATOM 240 C VAL A 15 1.314 1.624 2.315 1.00 0.00 C ATOM 241 O VAL A 15 1.383 1.148 3.448 1.00 0.00 O ATOM 242 CB VAL A 15 2.676 3.688 2.080 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.646 3.806 3.598 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.957 4.306 1.536 1.00 0.00 C ATOM 0 H VAL A 15 2.365 2.959 -0.303 1.00 0.00 H new ATOM 0 HA VAL A 15 3.448 1.686 1.943 1.00 0.00 H new ATOM 0 HB VAL A 15 1.827 4.233 1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.741 4.854 3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.702 3.412 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.473 3.237 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.026 5.345 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.817 3.751 1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.947 4.265 0.447 1.00 0.00 H new ATOM 254 N LEU A 16 0.181 1.657 1.611 1.00 0.00 N ATOM 255 CA LEU A 16 -1.050 1.115 2.174 1.00 0.00 C ATOM 256 C LEU A 16 -0.979 -0.401 2.113 1.00 0.00 C ATOM 257 O LEU A 16 -1.211 -1.082 3.111 1.00 0.00 O ATOM 258 CB LEU A 16 -2.313 1.653 1.469 1.00 0.00 C ATOM 259 CG LEU A 16 -2.700 1.011 0.135 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.270 -0.385 0.356 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.706 1.887 -0.598 1.00 0.00 C ATOM 0 H LEU A 16 0.093 2.044 0.672 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.135 1.441 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.154 1.542 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.177 2.721 1.302 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.804 0.920 -0.478 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.539 -0.824 -0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.522 -1.010 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.157 -0.320 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.973 1.419 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.600 2.004 0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.266 2.866 -0.788 1.00 0.00 H new ATOM 273 N ILE A 17 -0.608 -0.930 0.945 1.00 0.00 N ATOM 274 CA ILE A 17 -0.457 -2.365 0.794 1.00 0.00 C ATOM 275 C ILE A 17 0.642 -2.859 1.722 1.00 0.00 C ATOM 276 O ILE A 17 0.690 -4.034 2.088 1.00 0.00 O ATOM 277 CB ILE A 17 -0.098 -2.733 -0.657 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.194 -2.258 -1.605 1.00 0.00 C ATOM 279 CG2 ILE A 17 0.110 -4.235 -0.794 1.00 0.00 C ATOM 280 CD1 ILE A 17 -0.822 -2.389 -3.057 1.00 0.00 C ATOM 0 H ILE A 17 -0.410 -0.388 0.104 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.405 -2.838 1.048 1.00 0.00 H new ATOM 0 HB ILE A 17 0.835 -2.234 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.102 -2.831 -1.416 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.425 -1.215 -1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.363 -4.475 -1.827 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.922 -4.551 -0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.806 -4.756 -0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.645 -2.034 -3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.068 -1.793 -3.260 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.619 -3.435 -3.288 1.00 0.00 H new ATOM 292 N THR A 18 1.518 -1.937 2.103 1.00 0.00 N ATOM 293 CA THR A 18 2.628 -2.259 2.995 1.00 0.00 C ATOM 294 C THR A 18 2.164 -2.294 4.447 1.00 0.00 C ATOM 295 O THR A 18 2.363 -3.288 5.146 1.00 0.00 O ATOM 296 CB THR A 18 3.762 -1.243 2.830 1.00 0.00 C ATOM 297 OG1 THR A 18 4.251 -1.251 1.501 1.00 0.00 O ATOM 298 CG2 THR A 18 4.936 -1.498 3.751 1.00 0.00 C ATOM 0 H THR A 18 1.482 -0.961 1.809 1.00 0.00 H new ATOM 0 HA THR A 18 3.000 -3.248 2.727 1.00 0.00 H new ATOM 0 HB THR A 18 3.324 -0.278 3.086 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.734 -0.620 0.958 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.702 -0.742 3.581 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.602 -1.450 4.788 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.350 -2.486 3.548 1.00 0.00 H new ATOM 306 N VAL A 19 1.544 -1.208 4.897 1.00 0.00 N ATOM 307 CA VAL A 19 1.053 -1.127 6.268 1.00 0.00 C ATOM 308 C VAL A 19 0.136 -2.309 6.574 1.00 0.00 C ATOM 309 O VAL A 19 0.282 -2.973 7.601 1.00 0.00 O ATOM 310 CB VAL A 19 0.301 0.193 6.522 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.148 0.284 7.973 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.171 1.385 6.151 1.00 0.00 C ATOM 0 H VAL A 19 1.370 -0.375 4.335 1.00 0.00 H new ATOM 0 HA VAL A 19 1.919 -1.159 6.930 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.587 0.209 5.890 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.677 1.224 8.132 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.812 -0.550 8.201 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.723 0.243 8.627 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.622 2.308 6.337 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.079 1.374 6.754 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.436 1.327 5.095 1.00 0.00 H new ATOM 322 N ILE A 20 -0.794 -2.583 5.662 1.00 0.00 N ATOM 323 CA ILE A 20 -1.710 -3.702 5.828 1.00 0.00 C ATOM 324 C ILE A 20 -0.926 -5.004 5.882 1.00 0.00 C ATOM 325 O ILE A 20 -1.172 -5.864 6.730 1.00 0.00 O ATOM 326 CB ILE A 20 -2.734 -3.765 4.689 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.547 -2.470 4.630 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.655 -4.967 4.855 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.574 -2.449 3.519 1.00 0.00 C ATOM 0 H ILE A 20 -0.931 -2.047 4.805 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.252 -3.556 6.762 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.193 -3.879 3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.053 -2.325 5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.866 -1.629 4.500 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.373 -4.991 4.035 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.064 -5.883 4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.188 -4.889 5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.112 -1.501 3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.073 -2.562 2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.279 -3.269 3.659 1.00 0.00 H new ATOM 341 N LEU A 21 0.040 -5.127 4.977 1.00 0.00 N ATOM 342 CA LEU A 21 0.895 -6.302 4.912 1.00 0.00 C ATOM 343 C LEU A 21 1.580 -6.537 6.259 1.00 0.00 C ATOM 344 O LEU A 21 1.976 -7.657 6.579 1.00 0.00 O ATOM 345 CB LEU A 21 1.924 -6.109 3.784 1.00 0.00 C ATOM 346 CG LEU A 21 2.940 -7.237 3.570 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.717 -7.002 2.283 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.911 -7.331 4.741 1.00 0.00 C ATOM 0 H LEU A 21 0.249 -4.419 4.273 1.00 0.00 H new ATOM 0 HA LEU A 21 0.296 -7.186 4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.380 -5.961 2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.475 -5.189 3.981 1.00 0.00 H new ATOM 0 HG LEU A 21 2.390 -8.176 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.436 -7.808 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.026 -6.978 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.246 -6.051 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.620 -8.139 4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.452 -6.390 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.357 -7.531 5.658 1.00 0.00 H new ATOM 360 N MET A 22 1.714 -5.471 7.045 1.00 0.00 N ATOM 361 CA MET A 22 2.353 -5.558 8.354 1.00 0.00 C ATOM 362 C MET A 22 1.399 -6.087 9.423 1.00 0.00 C ATOM 363 O MET A 22 1.783 -6.932 10.229 1.00 0.00 O ATOM 364 CB MET A 22 2.896 -4.189 8.770 1.00 0.00 C ATOM 365 CG MET A 22 3.594 -4.192 10.121 1.00 0.00 C ATOM 366 SD MET A 22 4.222 -2.566 10.581 1.00 0.00 S ATOM 367 CE MET A 22 4.959 -2.924 12.173 1.00 0.00 C ATOM 0 H MET A 22 1.388 -4.537 6.797 1.00 0.00 H new ATOM 0 HA MET A 22 3.177 -6.266 8.267 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.595 -3.840 8.011 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.073 -3.475 8.798 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.897 -4.538 10.885 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.420 -4.903 10.097 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.392 -2.013 12.587 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.194 -3.303 12.851 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.741 -3.674 12.052 1.00 0.00 H new ATOM 377 N TRP A 23 0.159 -5.604 9.435 1.00 0.00 N ATOM 378 CA TRP A 23 -0.805 -6.070 10.424 1.00 0.00 C ATOM 379 C TRP A 23 -1.220 -7.497 10.131 1.00 0.00 C ATOM 380 O TRP A 23 -1.836 -8.160 10.964 1.00 0.00 O ATOM 381 CB TRP A 23 -2.058 -5.197 10.463 1.00 0.00 C ATOM 382 CG TRP A 23 -1.807 -3.757 10.770 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.138 -3.238 11.841 1.00 0.00 C ATOM 384 CD2 TRP A 23 -2.278 -2.647 10.012 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.146 -1.864 11.777 1.00 0.00 N ATOM 386 CE2 TRP A 23 -1.845 -1.478 10.661 1.00 0.00 C ATOM 387 CE3 TRP A 23 -3.020 -2.537 8.839 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.136 -0.208 10.171 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -3.311 -1.277 8.352 1.00 0.00 C ATOM 390 CH2 TRP A 23 -2.869 -0.125 9.018 1.00 0.00 C ATOM 0 H TRP A 23 -0.196 -4.904 8.784 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.309 -6.012 11.393 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.562 -5.266 9.499 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.742 -5.600 11.210 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.672 -3.820 12.622 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.705 -1.236 12.449 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.362 -3.420 8.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.796 0.680 10.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.888 -1.178 7.444 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.112 0.847 8.613 1.00 0.00 H new ATOM 401 N LEU A 24 -0.898 -7.960 8.933 1.00 0.00 N ATOM 402 CA LEU A 24 -1.260 -9.304 8.527 1.00 0.00 C ATOM 403 C LEU A 24 -0.058 -10.242 8.550 1.00 0.00 C ATOM 404 O LEU A 24 -0.083 -11.271 9.222 1.00 0.00 O ATOM 405 CB LEU A 24 -1.892 -9.278 7.134 1.00 0.00 C ATOM 406 CG LEU A 24 -2.331 -10.640 6.594 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.377 -11.269 7.505 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.867 -10.502 5.177 1.00 0.00 C ATOM 0 H LEU A 24 -0.389 -7.425 8.229 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.987 -9.687 9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.759 -8.618 7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.178 -8.841 6.436 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.461 -11.297 6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.675 -12.237 7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.957 -11.404 8.502 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.248 -10.616 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.175 -11.480 4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.723 -9.828 5.176 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.087 -10.099 4.531 1.00 0.00 H new