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= 0.311 K(o=0.31,f=-3.6!) USER MOD Single : A 13 THR OG1 : rot 116:sc= 1.09 USER MOD Single : A 18 THR OG1 : rot 140:sc= -8.63! USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.535 9.175 -4.291 1.00 0.00 N ATOM 133 CA PHE A 9 -1.166 7.958 -4.799 1.00 0.00 C ATOM 134 C PHE A 9 -0.163 6.825 -4.970 1.00 0.00 C ATOM 135 O PHE A 9 -0.522 5.649 -4.920 1.00 0.00 O ATOM 136 CB PHE A 9 -1.863 8.229 -6.138 1.00 0.00 C ATOM 137 CG PHE A 9 -0.924 8.595 -7.257 1.00 0.00 C ATOM 138 CD1 PHE A 9 -0.124 9.726 -7.181 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.844 7.800 -8.388 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.736 10.053 -8.212 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.014 8.123 -9.422 1.00 0.00 C ATOM 142 CZ PHE A 9 0.805 9.251 -9.333 1.00 0.00 C ATOM 0 HA PHE A 9 -1.904 7.650 -4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.428 7.343 -6.427 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.583 9.036 -6.004 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.174 10.358 -6.306 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.460 6.916 -8.463 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.354 10.936 -8.141 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.066 7.494 -10.298 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.477 9.505 -10.139 1.00 0.00 H new ATOM 152 N LEU A 10 1.087 7.187 -5.181 1.00 0.00 N ATOM 153 CA LEU A 10 2.145 6.219 -5.373 1.00 0.00 C ATOM 154 C LEU A 10 2.569 5.608 -4.039 1.00 0.00 C ATOM 155 O LEU A 10 2.269 4.446 -3.754 1.00 0.00 O ATOM 156 CB LEU A 10 3.310 6.920 -6.075 1.00 0.00 C ATOM 157 CG LEU A 10 4.532 6.066 -6.401 1.00 0.00 C ATOM 158 CD1 LEU A 10 5.513 6.883 -7.222 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.193 5.578 -5.126 1.00 0.00 C ATOM 0 H LEU A 10 1.396 8.158 -5.224 1.00 0.00 H new ATOM 0 HA LEU A 10 1.796 5.394 -5.994 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.937 7.349 -7.005 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.634 7.751 -5.448 1.00 0.00 H new ATOM 0 HG LEU A 10 4.217 5.196 -6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.387 6.275 -7.456 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.035 7.203 -8.148 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.823 7.759 -6.652 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.063 4.971 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.508 6.434 -4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.484 4.978 -4.555 1.00 0.00 H new ATOM 171 N ASN A 11 3.267 6.393 -3.225 1.00 0.00 N ATOM 172 CA ASN A 11 3.732 5.923 -1.926 1.00 0.00 C ATOM 173 C ASN A 11 2.565 5.609 -0.993 1.00 0.00 C ATOM 174 O ASN A 11 2.733 4.933 0.019 1.00 0.00 O ATOM 175 CB ASN A 11 4.658 6.958 -1.285 1.00 0.00 C ATOM 176 CG ASN A 11 3.998 8.312 -1.132 1.00 0.00 C ATOM 177 OD1 ASN A 11 3.595 8.932 -2.117 1.00 0.00 O ATOM 178 ND2 ASN A 11 3.884 8.780 0.105 1.00 0.00 N ATOM 0 H ASN A 11 3.523 7.356 -3.442 1.00 0.00 H new ATOM 0 HA ASN A 11 4.288 5.000 -2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.975 6.600 -0.306 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.557 7.062 -1.893 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.448 9.688 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.232 8.232 0.892 1.00 0.00 H new ATOM 185 N PHE A 12 1.379 6.092 -1.333 1.00 0.00 N ATOM 186 CA PHE A 12 0.205 5.840 -0.510 1.00 0.00 C ATOM 187 C PHE A 12 -0.369 4.461 -0.823 1.00 0.00 C ATOM 188 O PHE A 12 -0.702 3.694 0.078 1.00 0.00 O ATOM 189 CB PHE A 12 -0.859 6.917 -0.755 1.00 0.00 C ATOM 190 CG PHE A 12 -2.072 6.821 0.137 1.00 0.00 C ATOM 191 CD1 PHE A 12 -2.139 5.894 1.170 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.148 7.676 -0.054 1.00 0.00 C ATOM 193 CE1 PHE A 12 -3.252 5.821 1.985 1.00 0.00 C ATOM 194 CE2 PHE A 12 -4.262 7.606 0.759 1.00 0.00 C ATOM 195 CZ PHE A 12 -4.315 6.678 1.780 1.00 0.00 C ATOM 0 H PHE A 12 1.204 6.656 -2.165 1.00 0.00 H new ATOM 0 HA PHE A 12 0.502 5.872 0.538 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.402 7.897 -0.619 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.184 6.858 -1.794 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.310 5.222 1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.114 8.406 -0.849 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.291 5.094 2.782 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.092 8.277 0.596 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.186 6.623 2.417 1.00 0.00 H new ATOM 205 N THR A 13 -0.488 4.154 -2.109 1.00 0.00 N ATOM 206 CA THR A 13 -1.035 2.874 -2.542 1.00 0.00 C ATOM 207 C THR A 13 -0.141 1.695 -2.158 1.00 0.00 C ATOM 208 O THR A 13 -0.635 0.592 -1.924 1.00 0.00 O ATOM 209 CB THR A 13 -1.267 2.883 -4.055 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.180 3.905 -4.415 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.813 1.575 -4.588 1.00 0.00 C ATOM 0 H THR A 13 -0.213 4.774 -2.871 1.00 0.00 H new ATOM 0 HA THR A 13 -1.985 2.742 -2.025 1.00 0.00 H new ATOM 0 HB THR A 13 -0.285 3.054 -4.495 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.725 4.568 -4.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.953 1.652 -5.666 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.110 0.771 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.770 1.359 -4.112 1.00 0.00 H new ATOM 219 N ILE A 14 1.166 1.911 -2.087 1.00 0.00 N ATOM 220 CA ILE A 14 2.069 0.848 -1.735 1.00 0.00 C ATOM 221 C ILE A 14 2.180 0.705 -0.232 1.00 0.00 C ATOM 222 O ILE A 14 2.047 -0.389 0.311 1.00 0.00 O ATOM 223 CB ILE A 14 3.441 1.026 -2.411 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.053 2.415 -2.199 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.352 0.706 -3.894 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.653 2.624 -0.832 1.00 0.00 C ATOM 0 H ILE A 14 1.612 2.810 -2.269 1.00 0.00 H new ATOM 0 HA ILE A 14 1.655 -0.086 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 14 4.112 0.318 -1.925 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.825 2.578 -2.951 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.283 3.168 -2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.331 0.838 -4.354 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.025 -0.326 -4.025 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.635 1.376 -4.368 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.064 3.631 -0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.882 2.496 -0.073 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.448 1.896 -0.668 1.00 0.00 H new ATOM 238 N VAL A 15 2.361 1.820 0.426 1.00 0.00 N ATOM 239 CA VAL A 15 2.428 1.852 1.883 1.00 0.00 C ATOM 240 C VAL A 15 1.078 1.478 2.475 1.00 0.00 C ATOM 241 O VAL A 15 0.996 1.017 3.613 1.00 0.00 O ATOM 242 CB VAL A 15 2.811 3.244 2.409 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.671 3.306 3.926 1.00 0.00 C ATOM 244 CG2 VAL A 15 4.233 3.610 2.005 1.00 0.00 C ATOM 0 H VAL A 15 2.467 2.732 -0.019 1.00 0.00 H new ATOM 0 HA VAL A 15 3.195 1.137 2.182 1.00 0.00 H new ATOM 0 HB VAL A 15 2.127 3.965 1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.947 4.300 4.277 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.638 3.097 4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.327 2.565 4.383 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.477 4.600 2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.928 2.878 2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.313 3.614 0.918 1.00 0.00 H new ATOM 254 N LEU A 16 0.018 1.674 1.708 1.00 0.00 N ATOM 255 CA LEU A 16 -1.302 1.328 2.213 1.00 0.00 C ATOM 256 C LEU A 16 -1.439 -0.185 2.157 1.00 0.00 C ATOM 257 O LEU A 16 -1.853 -0.816 3.130 1.00 0.00 O ATOM 258 CB LEU A 16 -2.452 2.057 1.482 1.00 0.00 C ATOM 259 CG LEU A 16 -2.817 1.583 0.076 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.454 0.203 0.119 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.762 2.580 -0.580 1.00 0.00 C ATOM 0 H LEU A 16 0.040 2.058 0.763 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.390 1.672 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.345 1.981 2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.194 3.114 1.422 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.903 1.517 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.705 -0.113 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.754 -0.508 0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.360 0.239 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.017 2.235 -1.582 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.670 2.667 0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.276 3.554 -0.645 1.00 0.00 H new ATOM 273 N ILE A 17 -1.022 -0.778 1.033 1.00 0.00 N ATOM 274 CA ILE A 17 -1.043 -2.227 0.908 1.00 0.00 C ATOM 275 C ILE A 17 -0.073 -2.827 1.912 1.00 0.00 C ATOM 276 O ILE A 17 -0.259 -3.949 2.389 1.00 0.00 O ATOM 277 CB ILE A 17 -0.659 -2.712 -0.512 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.658 -2.212 -1.556 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.576 -4.233 -0.553 1.00 0.00 C ATOM 280 CD1 ILE A 17 -3.075 -2.676 -1.306 1.00 0.00 C ATOM 0 H ILE A 17 -0.673 -0.281 0.213 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.065 -2.554 1.101 1.00 0.00 H new ATOM 0 HB ILE A 17 0.320 -2.298 -0.752 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.639 -1.122 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.342 -2.552 -2.542 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.305 -4.556 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.180 -4.575 0.154 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.543 -4.658 -0.284 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.729 -2.284 -2.085 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.109 -3.765 -1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.410 -2.314 -0.334 1.00 0.00 H new ATOM 292 N THR A 18 0.958 -2.056 2.237 1.00 0.00 N ATOM 293 CA THR A 18 1.957 -2.489 3.187 1.00 0.00 C ATOM 294 C THR A 18 1.366 -2.519 4.589 1.00 0.00 C ATOM 295 O THR A 18 1.385 -3.552 5.258 1.00 0.00 O ATOM 296 CB THR A 18 3.157 -1.551 3.132 1.00 0.00 C ATOM 297 OG1 THR A 18 2.785 -0.237 3.456 1.00 0.00 O ATOM 298 CG2 THR A 18 3.851 -1.531 1.788 1.00 0.00 C ATOM 0 H THR A 18 1.118 -1.125 1.851 1.00 0.00 H new ATOM 0 HA THR A 18 2.286 -3.496 2.931 1.00 0.00 H new ATOM 0 HB THR A 18 3.859 -1.946 3.867 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.479 0.171 4.015 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.695 -0.842 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.210 -2.532 1.549 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.149 -1.205 1.021 1.00 0.00 H new ATOM 306 N VAL A 19 0.818 -1.386 5.026 1.00 0.00 N ATOM 307 CA VAL A 19 0.202 -1.296 6.345 1.00 0.00 C ATOM 308 C VAL A 19 -0.702 -2.499 6.590 1.00 0.00 C ATOM 309 O VAL A 19 -0.772 -3.025 7.701 1.00 0.00 O ATOM 310 CB VAL A 19 -0.619 0.000 6.500 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.248 0.079 7.884 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.251 1.220 6.231 1.00 0.00 C ATOM 0 H VAL A 19 0.789 -0.521 4.486 1.00 0.00 H new ATOM 0 HA VAL A 19 1.006 -1.284 7.081 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.423 -0.015 5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.822 1.001 7.971 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.909 -0.775 8.033 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.464 0.067 8.641 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.346 2.125 6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.079 1.240 6.940 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.644 1.170 5.215 1.00 0.00 H new ATOM 322 N ILE A 20 -1.383 -2.937 5.534 1.00 0.00 N ATOM 323 CA ILE A 20 -2.269 -4.086 5.628 1.00 0.00 C ATOM 324 C ILE A 20 -1.489 -5.349 5.979 1.00 0.00 C ATOM 325 O ILE A 20 -1.547 -5.829 7.115 1.00 0.00 O ATOM 326 CB ILE A 20 -3.048 -4.309 4.325 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.918 -3.092 4.010 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.902 -5.566 4.410 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.944 -2.792 5.081 1.00 0.00 C ATOM 0 H ILE A 20 -1.336 -2.513 4.608 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.983 -3.873 6.424 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.329 -4.443 3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.276 -2.221 3.878 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.431 -3.257 3.062 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.444 -5.702 3.474 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.261 -6.430 4.587 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.613 -5.468 5.230 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.526 -1.917 4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.609 -3.648 5.198 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.437 -2.595 6.026 1.00 0.00 H new ATOM 341 N LEU A 21 -0.750 -5.892 5.007 1.00 0.00 N ATOM 342 CA LEU A 21 0.028 -7.103 5.253 1.00 0.00 C ATOM 343 C LEU A 21 0.745 -7.061 6.586 1.00 0.00 C ATOM 344 O LEU A 21 0.552 -7.933 7.415 1.00 0.00 O ATOM 345 CB LEU A 21 1.011 -7.396 4.146 1.00 0.00 C ATOM 346 CG LEU A 21 0.373 -7.944 2.881 1.00 0.00 C ATOM 347 CD1 LEU A 21 -0.560 -9.106 3.194 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.343 -6.854 2.100 1.00 0.00 C ATOM 0 H LEU A 21 -0.676 -5.519 4.061 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.698 -7.916 5.280 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.550 -6.481 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.748 -8.113 4.509 1.00 0.00 H new ATOM 0 HG LEU A 21 1.175 -8.324 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.002 -9.477 2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.004 -9.906 3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.351 -8.768 3.863 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.787 -7.282 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.126 -6.417 2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.371 -6.080 1.818 1.00 0.00 H new ATOM 360 N MET A 22 1.557 -6.044 6.816 1.00 0.00 N ATOM 361 CA MET A 22 2.255 -5.945 8.089 1.00 0.00 C ATOM 362 C MET A 22 1.299 -6.222 9.249 1.00 0.00 C ATOM 363 O MET A 22 1.643 -6.945 10.186 1.00 0.00 O ATOM 364 CB MET A 22 2.921 -4.572 8.256 1.00 0.00 C ATOM 365 CG MET A 22 4.199 -4.387 7.440 1.00 0.00 C ATOM 366 SD MET A 22 3.972 -4.614 5.666 1.00 0.00 S ATOM 367 CE MET A 22 5.636 -4.327 5.071 1.00 0.00 C ATOM 0 H MET A 22 1.748 -5.290 6.156 1.00 0.00 H new ATOM 0 HA MET A 22 3.041 -6.700 8.097 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.208 -3.799 7.971 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.152 -4.420 9.310 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.592 -3.387 7.621 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.950 -5.094 7.794 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.658 -4.432 3.986 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.952 -3.320 5.344 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.313 -5.054 5.520 1.00 0.00 H new ATOM 377 N TRP A 23 0.086 -5.670 9.157 1.00 0.00 N ATOM 378 CA TRP A 23 -0.929 -5.855 10.180 1.00 0.00 C ATOM 379 C TRP A 23 -1.239 -7.320 10.374 1.00 0.00 C ATOM 380 O TRP A 23 -1.592 -7.748 11.472 1.00 0.00 O ATOM 381 CB TRP A 23 -2.206 -5.085 9.831 1.00 0.00 C ATOM 382 CG TRP A 23 -3.277 -5.204 10.873 1.00 0.00 C ATOM 383 CD1 TRP A 23 -3.196 -4.818 12.180 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.589 -5.749 10.696 1.00 0.00 C ATOM 385 NE1 TRP A 23 -4.378 -5.088 12.826 1.00 0.00 N ATOM 386 CE2 TRP A 23 -5.249 -5.660 11.936 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.271 -6.303 9.608 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.557 -6.104 12.117 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.569 -6.743 9.790 1.00 0.00 C ATOM 390 CH2 TRP A 23 -7.200 -6.641 11.035 1.00 0.00 C ATOM 0 H TRP A 23 -0.212 -5.088 8.374 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.533 -5.459 11.115 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.960 -4.032 9.692 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.593 -5.450 8.880 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.329 -4.366 12.639 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.575 -4.894 13.808 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.793 -6.386 8.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.046 -6.027 13.077 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.105 -7.173 8.957 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.215 -6.993 11.144 1.00 0.00 H new ATOM 401 N LEU A 24 -1.092 -8.093 9.311 1.00 0.00 N ATOM 402 CA LEU A 24 -1.346 -9.526 9.410 1.00 0.00 C ATOM 403 C LEU A 24 -0.146 -10.372 8.975 1.00 0.00 C ATOM 404 O LEU A 24 0.286 -11.256 9.714 1.00 0.00 O ATOM 405 CB LEU A 24 -2.613 -9.961 8.654 1.00 0.00 C ATOM 406 CG LEU A 24 -2.623 -9.727 7.143 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.860 -10.354 6.519 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.586 -8.245 6.834 1.00 0.00 C ATOM 0 H LEU A 24 -0.805 -7.766 8.389 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.515 -9.711 10.471 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.770 -11.024 8.835 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.465 -9.435 9.086 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.735 -10.196 6.719 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.853 -10.179 5.443 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.861 -11.427 6.712 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.754 -9.906 6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.594 -8.098 5.754 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.458 -7.760 7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.679 -7.808 7.253 1.00 0.00 H new