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= 0.302 K(o=0.3,f=-3.4!) USER MOD Single : A 13 THR OG1 : rot -117:sc= 1.16 USER MOD Single : A 18 THR OG1 : rot 143:sc= 0.899 USER MOD Single : A 22 MET CE :methyl -141:sc= -7.1! (180deg=-8.91!) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.765 7.738 -6.423 1.00 0.00 N ATOM 133 CA PHE A 9 -1.285 6.387 -6.247 1.00 0.00 C ATOM 134 C PHE A 9 -0.214 5.446 -5.706 1.00 0.00 C ATOM 135 O PHE A 9 -0.521 4.366 -5.201 1.00 0.00 O ATOM 136 CB PHE A 9 -1.836 5.851 -7.570 1.00 0.00 C ATOM 137 CG PHE A 9 -2.412 4.467 -7.464 1.00 0.00 C ATOM 138 CD1 PHE A 9 -3.480 4.210 -6.618 1.00 0.00 C ATOM 139 CD2 PHE A 9 -1.887 3.424 -8.209 1.00 0.00 C ATOM 140 CE1 PHE A 9 -4.013 2.939 -6.518 1.00 0.00 C ATOM 141 CE2 PHE A 9 -2.416 2.150 -8.114 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.481 1.908 -7.267 1.00 0.00 C ATOM 0 HA PHE A 9 -2.094 6.434 -5.517 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.607 6.530 -7.935 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.038 5.848 -8.312 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.900 5.013 -6.030 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.055 3.608 -8.872 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.845 2.752 -5.855 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.998 1.345 -8.701 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.897 0.914 -7.191 1.00 0.00 H new ATOM 152 N LEU A 10 1.040 5.864 -5.808 1.00 0.00 N ATOM 153 CA LEU A 10 2.154 5.058 -5.323 1.00 0.00 C ATOM 154 C LEU A 10 2.269 5.152 -3.805 1.00 0.00 C ATOM 155 O LEU A 10 1.784 4.278 -3.087 1.00 0.00 O ATOM 156 CB LEU A 10 3.470 5.489 -5.984 1.00 0.00 C ATOM 157 CG LEU A 10 3.541 5.290 -7.500 1.00 0.00 C ATOM 158 CD1 LEU A 10 2.474 6.112 -8.207 1.00 0.00 C ATOM 159 CD2 LEU A 10 4.924 5.655 -8.019 1.00 0.00 C ATOM 0 H LEU A 10 1.312 6.756 -6.222 1.00 0.00 H new ATOM 0 HA LEU A 10 1.958 4.020 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.638 6.543 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.287 4.934 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 10 3.355 4.237 -7.713 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.546 5.953 -9.283 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.488 5.804 -7.860 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.623 7.169 -7.986 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.958 5.508 -9.099 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.135 6.699 -7.788 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.671 5.020 -7.543 1.00 0.00 H new ATOM 171 N ASN A 11 2.905 6.219 -3.317 1.00 0.00 N ATOM 172 CA ASN A 11 3.074 6.423 -1.879 1.00 0.00 C ATOM 173 C ASN A 11 1.798 6.067 -1.122 1.00 0.00 C ATOM 174 O ASN A 11 1.846 5.580 0.008 1.00 0.00 O ATOM 175 CB ASN A 11 3.462 7.874 -1.590 1.00 0.00 C ATOM 176 CG ASN A 11 4.768 8.267 -2.254 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.895 8.217 -3.478 1.00 0.00 O ATOM 178 ND2 ASN A 11 5.747 8.661 -1.448 1.00 0.00 N ATOM 0 H ASN A 11 3.311 6.954 -3.897 1.00 0.00 H new ATOM 0 HA ASN A 11 3.873 5.764 -1.538 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.668 8.535 -1.937 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.548 8.017 -0.513 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.648 8.938 -1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.598 8.687 -0.439 1.00 0.00 H new ATOM 185 N PHE A 12 0.658 6.304 -1.762 1.00 0.00 N ATOM 186 CA PHE A 12 -0.631 6.000 -1.160 1.00 0.00 C ATOM 187 C PHE A 12 -0.770 4.495 -0.946 1.00 0.00 C ATOM 188 O PHE A 12 -0.975 4.031 0.172 1.00 0.00 O ATOM 189 CB PHE A 12 -1.762 6.509 -2.062 1.00 0.00 C ATOM 190 CG PHE A 12 -3.150 6.332 -1.498 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.352 5.832 -0.217 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.258 6.683 -2.254 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.629 5.683 0.290 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.537 6.535 -1.749 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.721 6.034 -0.477 1.00 0.00 C ATOM 0 H PHE A 12 0.602 6.706 -2.698 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.696 6.499 -0.193 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.599 7.568 -2.263 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.705 5.991 -3.019 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.501 5.557 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.121 7.077 -3.250 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.772 5.292 1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.391 6.811 -2.350 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.719 5.917 -0.082 1.00 0.00 H new ATOM 205 N THR A 13 -0.662 3.736 -2.029 1.00 0.00 N ATOM 206 CA THR A 13 -0.781 2.297 -1.975 1.00 0.00 C ATOM 207 C THR A 13 0.470 1.629 -1.394 1.00 0.00 C ATOM 208 O THR A 13 0.505 0.413 -1.221 1.00 0.00 O ATOM 209 CB THR A 13 -1.036 1.781 -3.383 1.00 0.00 C ATOM 210 OG1 THR A 13 0.017 2.156 -4.253 1.00 0.00 O ATOM 211 CG2 THR A 13 -2.331 2.283 -3.983 1.00 0.00 C ATOM 0 H THR A 13 -0.490 4.106 -2.964 1.00 0.00 H new ATOM 0 HA THR A 13 -1.610 2.047 -1.313 1.00 0.00 H new ATOM 0 HB THR A 13 -1.100 0.697 -3.284 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.331 2.749 -4.951 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.449 1.876 -4.987 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.168 1.964 -3.362 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.311 3.372 -4.033 1.00 0.00 H new ATOM 219 N ILE A 14 1.489 2.423 -1.080 1.00 0.00 N ATOM 220 CA ILE A 14 2.727 1.889 -0.518 1.00 0.00 C ATOM 221 C ILE A 14 2.733 2.014 0.991 1.00 0.00 C ATOM 222 O ILE A 14 3.429 1.281 1.688 1.00 0.00 O ATOM 223 CB ILE A 14 3.967 2.584 -1.095 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.066 2.345 -2.601 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.233 2.104 -0.396 1.00 0.00 C ATOM 226 CD1 ILE A 14 5.254 3.028 -3.238 1.00 0.00 C ATOM 0 H ILE A 14 1.483 3.435 -1.204 1.00 0.00 H new ATOM 0 HA ILE A 14 2.768 0.835 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 14 3.866 3.655 -0.920 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.129 1.273 -2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.153 2.699 -3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.099 2.611 -0.822 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.169 2.329 0.669 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.339 1.028 -0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.265 2.817 -4.307 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.182 4.104 -3.081 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.173 2.656 -2.786 1.00 0.00 H new ATOM 238 N VAL A 15 1.938 2.938 1.485 1.00 0.00 N ATOM 239 CA VAL A 15 1.821 3.157 2.910 1.00 0.00 C ATOM 240 C VAL A 15 0.659 2.345 3.458 1.00 0.00 C ATOM 241 O VAL A 15 0.642 1.963 4.628 1.00 0.00 O ATOM 242 CB VAL A 15 1.579 4.642 3.223 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.480 4.871 4.725 1.00 0.00 C ATOM 244 CG2 VAL A 15 2.675 5.504 2.615 1.00 0.00 C ATOM 0 H VAL A 15 1.359 3.554 0.915 1.00 0.00 H new ATOM 0 HA VAL A 15 2.755 2.845 3.377 1.00 0.00 H new ATOM 0 HB VAL A 15 0.629 4.933 2.775 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.309 5.929 4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.652 4.289 5.128 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.409 4.559 5.203 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.485 6.552 2.848 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.640 5.210 3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.686 5.369 1.533 1.00 0.00 H new ATOM 254 N LEU A 16 -0.318 2.088 2.593 1.00 0.00 N ATOM 255 CA LEU A 16 -1.499 1.333 2.980 1.00 0.00 C ATOM 256 C LEU A 16 -1.365 -0.157 2.680 1.00 0.00 C ATOM 257 O LEU A 16 -1.583 -0.985 3.564 1.00 0.00 O ATOM 258 CB LEU A 16 -2.757 1.905 2.320 1.00 0.00 C ATOM 259 CG LEU A 16 -3.244 3.244 2.889 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.647 3.080 4.347 1.00 0.00 C ATOM 261 CD2 LEU A 16 -2.177 4.321 2.758 1.00 0.00 C ATOM 0 H LEU A 16 -0.312 2.393 1.620 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.594 1.434 4.061 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.564 2.030 1.255 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.561 1.175 2.414 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.113 3.558 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.991 4.037 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.451 2.347 4.422 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.789 2.738 4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.553 5.258 3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.284 4.017 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.929 4.461 1.706 1.00 0.00 H new ATOM 273 N ILE A 17 -0.990 -0.519 1.455 1.00 0.00 N ATOM 274 CA ILE A 17 -0.829 -1.933 1.142 1.00 0.00 C ATOM 275 C ILE A 17 0.336 -2.510 1.934 1.00 0.00 C ATOM 276 O ILE A 17 0.456 -3.725 2.091 1.00 0.00 O ATOM 277 CB ILE A 17 -0.639 -2.198 -0.370 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.928 -1.881 -1.138 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.225 -3.644 -0.617 1.00 0.00 C ATOM 280 CD1 ILE A 17 -2.421 -0.462 -0.966 1.00 0.00 C ATOM 0 H ILE A 17 -0.798 0.124 0.687 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.754 -2.433 1.430 1.00 0.00 H new ATOM 0 HB ILE A 17 0.154 -1.544 -0.731 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.761 -2.069 -2.199 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.710 -2.567 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.097 -3.808 -1.687 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.715 -3.846 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.997 -4.313 -0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.336 -0.322 -1.542 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.623 -0.272 0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.660 0.233 -1.320 1.00 0.00 H new ATOM 292 N THR A 18 1.179 -1.625 2.456 1.00 0.00 N ATOM 293 CA THR A 18 2.320 -2.046 3.257 1.00 0.00 C ATOM 294 C THR A 18 1.933 -2.146 4.728 1.00 0.00 C ATOM 295 O THR A 18 2.232 -3.142 5.388 1.00 0.00 O ATOM 296 CB THR A 18 3.492 -1.079 3.080 1.00 0.00 C ATOM 297 OG1 THR A 18 3.911 -1.048 1.728 1.00 0.00 O ATOM 298 CG2 THR A 18 4.698 -1.435 3.924 1.00 0.00 C ATOM 0 H THR A 18 1.093 -0.615 2.339 1.00 0.00 H new ATOM 0 HA THR A 18 2.632 -3.032 2.912 1.00 0.00 H new ATOM 0 HB THR A 18 3.117 -0.108 3.404 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.177 -0.136 1.489 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.492 -0.708 3.750 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.421 -1.423 4.978 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.051 -2.430 3.653 1.00 0.00 H new ATOM 306 N VAL A 19 1.256 -1.117 5.242 1.00 0.00 N ATOM 307 CA VAL A 19 0.829 -1.118 6.636 1.00 0.00 C ATOM 308 C VAL A 19 -0.053 -2.324 6.893 1.00 0.00 C ATOM 309 O VAL A 19 0.134 -3.069 7.854 1.00 0.00 O ATOM 310 CB VAL A 19 0.046 0.167 6.993 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.344 0.196 6.374 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.019 0.364 8.500 1.00 0.00 C ATOM 0 H VAL A 19 0.995 -0.282 4.717 1.00 0.00 H new ATOM 0 HA VAL A 19 1.722 -1.159 7.260 1.00 0.00 H new ATOM 0 HB VAL A 19 0.597 1.002 6.561 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.849 1.120 6.657 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.260 0.146 5.288 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.920 -0.657 6.733 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.575 1.274 8.724 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.520 -0.489 8.957 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.992 0.448 8.900 1.00 0.00 H new ATOM 322 N ILE A 20 -1.011 -2.500 6.001 1.00 0.00 N ATOM 323 CA ILE A 20 -1.947 -3.611 6.076 1.00 0.00 C ATOM 324 C ILE A 20 -1.219 -4.941 5.915 1.00 0.00 C ATOM 325 O ILE A 20 -1.301 -5.813 6.782 1.00 0.00 O ATOM 326 CB ILE A 20 -3.043 -3.494 5.009 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.821 -2.190 5.187 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.984 -4.690 5.066 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.917 -1.994 4.162 1.00 0.00 C ATOM 0 H ILE A 20 -1.163 -1.880 5.206 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.416 -3.574 7.059 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.567 -3.484 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.260 -2.172 6.184 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.127 -1.352 5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.753 -4.585 4.300 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.420 -5.606 4.890 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.454 -4.737 6.048 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.426 -1.049 4.350 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.482 -1.979 3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.633 -2.812 4.234 1.00 0.00 H new ATOM 341 N LEU A 21 -0.494 -5.089 4.806 1.00 0.00 N ATOM 342 CA LEU A 21 0.255 -6.313 4.548 1.00 0.00 C ATOM 343 C LEU A 21 1.053 -6.718 5.782 1.00 0.00 C ATOM 344 O LEU A 21 0.737 -7.710 6.433 1.00 0.00 O ATOM 345 CB LEU A 21 1.195 -6.130 3.354 1.00 0.00 C ATOM 346 CG LEU A 21 2.046 -7.353 3.008 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.161 -8.542 2.670 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.983 -7.037 1.852 1.00 0.00 C ATOM 0 H LEU A 21 -0.411 -4.380 4.078 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.457 -7.104 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.601 -5.861 2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.859 -5.290 3.559 1.00 0.00 H new ATOM 0 HG LEU A 21 2.648 -7.612 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.785 -9.402 2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.531 -8.781 3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.532 -8.296 1.814 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.582 -7.917 1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.398 -6.753 0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.641 -6.214 2.132 1.00 0.00 H new ATOM 360 N MET A 22 2.075 -5.931 6.107 1.00 0.00 N ATOM 361 CA MET A 22 2.912 -6.198 7.275 1.00 0.00 C ATOM 362 C MET A 22 2.064 -6.427 8.519 1.00 0.00 C ATOM 363 O MET A 22 2.342 -7.326 9.308 1.00 0.00 O ATOM 364 CB MET A 22 3.877 -5.034 7.511 1.00 0.00 C ATOM 365 CG MET A 22 4.822 -4.780 6.347 1.00 0.00 C ATOM 366 SD MET A 22 5.969 -3.426 6.667 1.00 0.00 S ATOM 367 CE MET A 22 4.831 -2.071 6.942 1.00 0.00 C ATOM 0 H MET A 22 2.344 -5.102 5.578 1.00 0.00 H new ATOM 0 HA MET A 22 3.483 -7.105 7.078 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.301 -4.129 7.704 1.00 0.00 H new ATOM 0 HB3 MET A 22 4.464 -5.236 8.407 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.387 -5.688 6.138 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.240 -4.554 5.454 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.229 -1.164 6.487 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.866 -2.309 6.494 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.704 -1.914 8.013 1.00 0.00 H new ATOM 377 N TRP A 23 1.019 -5.627 8.682 1.00 0.00 N ATOM 378 CA TRP A 23 0.135 -5.766 9.826 1.00 0.00 C ATOM 379 C TRP A 23 -0.638 -7.070 9.743 1.00 0.00 C ATOM 380 O TRP A 23 -1.332 -7.453 10.684 1.00 0.00 O ATOM 381 CB TRP A 23 -0.830 -4.581 9.905 1.00 0.00 C ATOM 382 CG TRP A 23 -1.777 -4.658 11.065 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.452 -4.700 12.391 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.206 -4.704 10.999 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.594 -4.767 13.152 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.683 -4.770 12.321 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.127 -4.691 9.950 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.042 -4.825 12.620 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.476 -4.747 10.247 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.922 -4.813 11.573 1.00 0.00 C ATOM 0 H TRP A 23 0.765 -4.878 8.038 1.00 0.00 H new ATOM 0 HA TRP A 23 0.743 -5.779 10.731 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.255 -3.658 9.976 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.404 -4.528 8.980 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.446 -4.683 12.783 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.626 -4.808 14.171 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.792 -4.638 8.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.389 -4.875 13.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.198 -4.740 9.444 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.983 -4.855 11.773 1.00 0.00 H new ATOM 401 N LEU A 24 -0.523 -7.745 8.606 1.00 0.00 N ATOM 402 CA LEU A 24 -1.223 -8.994 8.407 1.00 0.00 C ATOM 403 C LEU A 24 -0.291 -10.206 8.475 1.00 0.00 C ATOM 404 O LEU A 24 -0.360 -10.982 9.425 1.00 0.00 O ATOM 405 CB LEU A 24 -1.968 -8.980 7.072 1.00 0.00 C ATOM 406 CG LEU A 24 -2.745 -10.258 6.751 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.794 -10.526 7.818 1.00 0.00 C ATOM 408 CD2 LEU A 24 -3.392 -10.156 5.377 1.00 0.00 C ATOM 0 H LEU A 24 0.047 -7.445 7.815 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.939 -9.090 9.223 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.663 -8.140 7.070 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.248 -8.800 6.273 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.046 -11.094 6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.337 -11.439 7.573 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.307 -10.642 8.786 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.491 -9.689 7.861 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.941 -11.073 5.164 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.079 -9.310 5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.620 -10.011 4.621 1.00 0.00 H new