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 Set 1.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 MET CE :methyl -130:sc= 0 (180deg=-0.5) USER MOD Single : A 11 ASN : amide:sc= -4.14! C(o=-4.1!,f=-6!) USER MOD Single : A 13 THR OG1 : rot -12:sc= 0.548 USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.663 8.399 -5.979 1.00 0.00 N ATOM 133 CA PHE A 9 -1.294 7.116 -5.676 1.00 0.00 C ATOM 134 C PHE A 9 -0.233 6.057 -5.383 1.00 0.00 C ATOM 135 O PHE A 9 -0.468 5.099 -4.647 1.00 0.00 O ATOM 136 CB PHE A 9 -2.172 6.673 -6.853 1.00 0.00 C ATOM 137 CG PHE A 9 -3.027 5.461 -6.580 1.00 0.00 C ATOM 138 CD1 PHE A 9 -3.109 4.907 -5.310 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.769 4.888 -7.602 1.00 0.00 C ATOM 140 CE1 PHE A 9 -3.907 3.805 -5.068 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.569 3.786 -7.365 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.638 3.243 -6.098 1.00 0.00 C ATOM 0 HA PHE A 9 -1.920 7.234 -4.791 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.821 7.502 -7.137 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.530 6.463 -7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.542 5.343 -4.501 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.721 5.308 -8.596 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.960 3.383 -4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.140 3.350 -8.171 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.262 2.381 -5.912 1.00 0.00 H new ATOM 152 N LEU A 10 0.934 6.249 -5.972 1.00 0.00 N ATOM 153 CA LEU A 10 2.052 5.342 -5.806 1.00 0.00 C ATOM 154 C LEU A 10 2.397 5.140 -4.331 1.00 0.00 C ATOM 155 O LEU A 10 2.186 4.057 -3.778 1.00 0.00 O ATOM 156 CB LEU A 10 3.260 5.899 -6.552 1.00 0.00 C ATOM 157 CG LEU A 10 4.469 4.979 -6.592 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.092 3.673 -7.268 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.619 5.658 -7.319 1.00 0.00 C ATOM 0 H LEU A 10 1.132 7.043 -6.581 1.00 0.00 H new ATOM 0 HA LEU A 10 1.773 4.371 -6.215 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.962 6.128 -7.575 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.553 6.840 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 10 4.795 4.762 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.960 3.014 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.289 3.192 -6.709 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.756 3.874 -8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.480 4.990 -7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.316 5.894 -8.339 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.887 6.577 -6.798 1.00 0.00 H new ATOM 171 N ASN A 11 2.944 6.177 -3.697 1.00 0.00 N ATOM 172 CA ASN A 11 3.327 6.086 -2.292 1.00 0.00 C ATOM 173 C ASN A 11 2.153 5.605 -1.443 1.00 0.00 C ATOM 174 O ASN A 11 2.342 4.857 -0.484 1.00 0.00 O ATOM 175 CB ASN A 11 3.864 7.426 -1.775 1.00 0.00 C ATOM 176 CG ASN A 11 2.817 8.516 -1.751 1.00 0.00 C ATOM 177 OD1 ASN A 11 1.830 8.422 -1.026 1.00 0.00 O ATOM 178 ND2 ASN A 11 3.029 9.560 -2.543 1.00 0.00 N ATOM 0 H ASN A 11 3.130 7.081 -4.131 1.00 0.00 H new ATOM 0 HA ASN A 11 4.130 5.354 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.259 7.288 -0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.696 7.744 -2.403 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.357 10.327 -2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.864 9.595 -3.128 1.00 0.00 H new ATOM 185 N PHE A 12 0.934 6.001 -1.817 1.00 0.00 N ATOM 186 CA PHE A 12 -0.249 5.552 -1.084 1.00 0.00 C ATOM 187 C PHE A 12 -0.389 4.038 -1.191 1.00 0.00 C ATOM 188 O PHE A 12 -0.408 3.333 -0.183 1.00 0.00 O ATOM 189 CB PHE A 12 -1.529 6.232 -1.590 1.00 0.00 C ATOM 190 CG PHE A 12 -1.658 7.679 -1.198 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.726 8.614 -1.605 1.00 0.00 C ATOM 192 CD2 PHE A 12 -2.719 8.097 -0.410 1.00 0.00 C ATOM 193 CE1 PHE A 12 -0.845 9.941 -1.238 1.00 0.00 C ATOM 194 CE2 PHE A 12 -2.846 9.423 -0.039 1.00 0.00 C ATOM 195 CZ PHE A 12 -1.907 10.346 -0.453 1.00 0.00 C ATOM 0 H PHE A 12 0.743 6.618 -2.606 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.114 5.834 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.560 6.158 -2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.392 5.686 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.107 8.304 -2.218 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.455 7.378 -0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.109 10.660 -1.565 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.679 9.736 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.002 11.382 -0.164 1.00 0.00 H new ATOM 205 N THR A 13 -0.470 3.538 -2.418 1.00 0.00 N ATOM 206 CA THR A 13 -0.594 2.103 -2.654 1.00 0.00 C ATOM 207 C THR A 13 0.446 1.322 -1.849 1.00 0.00 C ATOM 208 O THR A 13 0.242 0.155 -1.519 1.00 0.00 O ATOM 209 CB THR A 13 -0.435 1.797 -4.145 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.440 2.452 -4.901 1.00 0.00 O ATOM 211 CG2 THR A 13 -0.505 0.320 -4.470 1.00 0.00 C ATOM 0 H THR A 13 -0.452 4.104 -3.266 1.00 0.00 H new ATOM 0 HA THR A 13 -1.586 1.792 -2.327 1.00 0.00 H new ATOM 0 HB THR A 13 0.559 2.160 -4.407 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.127 2.803 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.385 0.178 -5.544 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.290 -0.207 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.471 -0.076 -4.158 1.00 0.00 H new ATOM 219 N ILE A 14 1.558 1.976 -1.531 1.00 0.00 N ATOM 220 CA ILE A 14 2.622 1.344 -0.766 1.00 0.00 C ATOM 221 C ILE A 14 2.395 1.520 0.720 1.00 0.00 C ATOM 222 O ILE A 14 2.224 0.554 1.462 1.00 0.00 O ATOM 223 CB ILE A 14 3.997 1.912 -1.144 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.263 1.714 -2.637 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.098 1.264 -0.314 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.255 0.263 -3.065 1.00 0.00 C ATOM 0 H ILE A 14 1.744 2.944 -1.792 1.00 0.00 H new ATOM 0 HA ILE A 14 2.605 0.281 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 14 3.996 2.981 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.509 2.257 -3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.229 2.153 -2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.063 1.682 -0.600 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.918 1.457 0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.102 0.189 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.450 0.198 -4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.028 -0.281 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.281 -0.175 -2.847 1.00 0.00 H new ATOM 238 N VAL A 15 2.385 2.766 1.137 1.00 0.00 N ATOM 239 CA VAL A 15 2.168 3.112 2.534 1.00 0.00 C ATOM 240 C VAL A 15 0.873 2.493 3.044 1.00 0.00 C ATOM 241 O VAL A 15 0.735 2.182 4.231 1.00 0.00 O ATOM 242 CB VAL A 15 2.095 4.635 2.723 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.902 4.993 4.190 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.339 5.306 2.159 1.00 0.00 C ATOM 0 H VAL A 15 2.526 3.569 0.524 1.00 0.00 H new ATOM 0 HA VAL A 15 3.013 2.720 3.101 1.00 0.00 H new ATOM 0 HB VAL A 15 1.230 5.004 2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.854 6.077 4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.974 4.551 4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.740 4.608 4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.268 6.384 2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.222 4.929 2.675 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.420 5.086 1.094 1.00 0.00 H new ATOM 254 N LEU A 16 -0.065 2.288 2.137 1.00 0.00 N ATOM 255 CA LEU A 16 -1.326 1.678 2.500 1.00 0.00 C ATOM 256 C LEU A 16 -1.187 0.168 2.516 1.00 0.00 C ATOM 257 O LEU A 16 -1.260 -0.450 3.576 1.00 0.00 O ATOM 258 CB LEU A 16 -2.464 2.117 1.573 1.00 0.00 C ATOM 259 CG LEU A 16 -3.004 3.535 1.809 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.555 3.660 3.220 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.936 4.591 1.567 1.00 0.00 C ATOM 0 H LEU A 16 0.024 2.534 1.151 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.587 2.019 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.116 2.047 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.288 1.412 1.680 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.808 3.706 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.935 4.670 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.364 2.943 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.762 3.457 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.356 5.581 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.100 4.425 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.585 4.525 0.537 1.00 0.00 H new ATOM 273 N ILE A 17 -0.956 -0.430 1.350 1.00 0.00 N ATOM 274 CA ILE A 17 -0.785 -1.868 1.272 1.00 0.00 C ATOM 275 C ILE A 17 0.264 -2.349 2.265 1.00 0.00 C ATOM 276 O ILE A 17 0.251 -3.508 2.689 1.00 0.00 O ATOM 277 CB ILE A 17 -0.401 -2.296 -0.151 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.497 -1.871 -1.123 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.174 -3.801 -0.222 1.00 0.00 C ATOM 280 CD1 ILE A 17 -1.146 -2.121 -2.565 1.00 0.00 C ATOM 0 H ILE A 17 -0.884 0.058 0.457 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.739 -2.329 1.529 1.00 0.00 H new ATOM 0 HB ILE A 17 0.532 -1.806 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.415 -2.408 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.703 -0.809 -0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.097 -4.080 -1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.631 -4.080 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.088 -4.321 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.969 -1.796 -3.201 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.246 -1.563 -2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.969 -3.186 -2.717 1.00 0.00 H new ATOM 292 N THR A 18 1.159 -1.448 2.654 1.00 0.00 N ATOM 293 CA THR A 18 2.193 -1.801 3.619 1.00 0.00 C ATOM 294 C THR A 18 1.558 -1.937 4.998 1.00 0.00 C ATOM 295 O THR A 18 1.751 -2.940 5.678 1.00 0.00 O ATOM 296 CB THR A 18 3.330 -0.768 3.661 1.00 0.00 C ATOM 297 OG1 THR A 18 4.405 -1.243 4.450 1.00 0.00 O ATOM 298 CG2 THR A 18 2.916 0.554 4.246 1.00 0.00 C ATOM 0 H THR A 18 1.191 -0.484 2.323 1.00 0.00 H new ATOM 0 HA THR A 18 2.636 -2.748 3.309 1.00 0.00 H new ATOM 0 HB THR A 18 3.620 -0.622 2.620 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.121 -0.574 4.465 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.767 1.235 4.245 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.110 0.980 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.571 0.407 5.269 1.00 0.00 H new ATOM 306 N VAL A 19 0.778 -0.930 5.401 1.00 0.00 N ATOM 307 CA VAL A 19 0.108 -0.972 6.698 1.00 0.00 C ATOM 308 C VAL A 19 -0.631 -2.298 6.883 1.00 0.00 C ATOM 309 O VAL A 19 -0.646 -2.868 7.976 1.00 0.00 O ATOM 310 CB VAL A 19 -0.888 0.195 6.863 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.582 0.126 8.216 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.178 1.530 6.691 1.00 0.00 C ATOM 0 H VAL A 19 0.598 -0.088 4.855 1.00 0.00 H new ATOM 0 HA VAL A 19 0.881 -0.877 7.460 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.649 0.107 6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.279 0.958 8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.127 -0.815 8.298 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.838 0.185 9.010 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.896 2.342 6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.606 1.625 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.265 1.581 5.696 1.00 0.00 H new ATOM 322 N ILE A 20 -1.233 -2.791 5.801 1.00 0.00 N ATOM 323 CA ILE A 20 -1.961 -4.052 5.844 1.00 0.00 C ATOM 324 C ILE A 20 -1.024 -5.222 6.138 1.00 0.00 C ATOM 325 O ILE A 20 -1.021 -5.755 7.245 1.00 0.00 O ATOM 326 CB ILE A 20 -2.741 -4.321 4.538 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.896 -3.325 4.368 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.274 -5.749 4.484 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.461 -1.887 4.219 1.00 0.00 C ATOM 0 H ILE A 20 -1.229 -2.336 4.888 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.684 -3.964 6.655 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.038 -4.188 3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.478 -3.609 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.558 -3.404 5.230 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.817 -5.900 3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.441 -6.450 4.537 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.945 -5.919 5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.339 -1.251 4.104 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.905 -1.581 5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.824 -1.789 3.340 1.00 0.00 H new ATOM 341 N LEU A 21 -0.234 -5.623 5.144 1.00 0.00 N ATOM 342 CA LEU A 21 0.694 -6.746 5.302 1.00 0.00 C ATOM 343 C LEU A 21 1.389 -6.726 6.665 1.00 0.00 C ATOM 344 O LEU A 21 1.774 -7.764 7.193 1.00 0.00 O ATOM 345 CB LEU A 21 1.720 -6.740 4.179 1.00 0.00 C ATOM 346 CG LEU A 21 2.586 -5.510 4.183 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.657 -5.596 5.261 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.188 -5.249 2.811 1.00 0.00 C ATOM 0 H LEU A 21 -0.216 -5.189 4.221 1.00 0.00 H new ATOM 0 HA LEU A 21 0.112 -7.666 5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.352 -7.624 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.204 -6.811 3.222 1.00 0.00 H new ATOM 0 HG LEU A 21 1.950 -4.657 4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.268 -4.693 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.183 -5.691 6.238 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.288 -6.465 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.808 -4.353 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.800 -6.101 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.388 -5.106 2.084 1.00 0.00 H new ATOM 360 N MET A 22 1.545 -5.553 7.251 1.00 0.00 N ATOM 361 CA MET A 22 2.182 -5.468 8.553 1.00 0.00 C ATOM 362 C MET A 22 1.303 -6.084 9.638 1.00 0.00 C ATOM 363 O MET A 22 1.673 -7.084 10.259 1.00 0.00 O ATOM 364 CB MET A 22 2.509 -4.016 8.917 1.00 0.00 C ATOM 365 CG MET A 22 3.551 -3.370 8.019 1.00 0.00 C ATOM 366 SD MET A 22 5.128 -4.244 8.046 1.00 0.00 S ATOM 367 CE MET A 22 6.089 -3.244 6.912 1.00 0.00 C ATOM 0 H MET A 22 1.246 -4.661 6.856 1.00 0.00 H new ATOM 0 HA MET A 22 3.113 -6.032 8.493 1.00 0.00 H new ATOM 0 HB2 MET A 22 1.593 -3.427 8.874 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.862 -3.982 9.948 1.00 0.00 H new ATOM 0 HG2 MET A 22 3.175 -3.339 6.996 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.706 -2.338 8.333 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.565 -3.888 6.173 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.433 -2.535 6.407 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.854 -2.700 7.466 1.00 0.00 H new ATOM 377 N TRP A 23 0.145 -5.464 9.860 1.00 0.00 N ATOM 378 CA TRP A 23 -0.797 -5.889 10.881 1.00 0.00 C ATOM 379 C TRP A 23 -1.323 -7.289 10.655 1.00 0.00 C ATOM 380 O TRP A 23 -1.870 -7.897 11.574 1.00 0.00 O ATOM 381 CB TRP A 23 -1.964 -4.902 10.962 1.00 0.00 C ATOM 382 CG TRP A 23 -2.974 -5.256 12.012 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.757 -5.371 13.355 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.360 -5.543 11.803 1.00 0.00 C ATOM 385 NE1 TRP A 23 -3.925 -5.712 13.994 1.00 0.00 N ATOM 386 CE2 TRP A 23 -4.924 -5.823 13.063 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.180 -5.591 10.673 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.269 -6.145 13.221 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.515 -5.910 10.831 1.00 0.00 C ATOM 390 CH2 TRP A 23 -7.049 -6.183 12.098 1.00 0.00 C ATOM 0 H TRP A 23 -0.163 -4.648 9.331 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.252 -5.903 11.825 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.573 -3.905 11.166 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.460 -4.857 9.992 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.806 -5.217 13.844 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.031 -5.859 14.998 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.777 -5.382 9.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.682 -6.357 14.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.158 -5.950 9.964 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.097 -6.428 12.189 1.00 0.00 H new ATOM 401 N LEU A 24 -1.167 -7.814 9.451 1.00 0.00 N ATOM 402 CA LEU A 24 -1.653 -9.156 9.196 1.00 0.00 C ATOM 403 C LEU A 24 -0.679 -10.050 8.428 1.00 0.00 C ATOM 404 O LEU A 24 -0.658 -11.259 8.664 1.00 0.00 O ATOM 405 CB LEU A 24 -3.054 -9.176 8.554 1.00 0.00 C ATOM 406 CG LEU A 24 -3.290 -8.268 7.342 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.339 -6.808 7.764 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.218 -8.487 6.286 1.00 0.00 C ATOM 0 H LEU A 24 -0.723 -7.349 8.659 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.738 -9.595 10.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.272 -10.201 8.254 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.780 -8.908 9.322 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.254 -8.529 6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.507 -6.182 6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.151 -6.662 8.476 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.393 -6.532 8.231 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.406 -7.832 5.435 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.239 -8.261 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.239 -9.526 5.956 1.00 0.00 H new