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= -0.734 K(o=-0.73,f=-3.4) USER MOD Single : A 13 THR OG1 : rot 90:sc= 0.319 USER MOD Single : A 18 THR OG1 : rot 105:sc= 0.521! USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.323 8.793 -5.813 1.00 0.00 N ATOM 133 CA PHE A 9 -1.084 7.549 -5.802 1.00 0.00 C ATOM 134 C PHE A 9 -0.210 6.364 -5.418 1.00 0.00 C ATOM 135 O PHE A 9 -0.693 5.370 -4.872 1.00 0.00 O ATOM 136 CB PHE A 9 -1.738 7.312 -7.167 1.00 0.00 C ATOM 137 CG PHE A 9 -0.762 7.210 -8.309 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.163 6.177 -8.368 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.766 8.156 -9.321 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.060 6.090 -9.416 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.128 8.073 -10.371 1.00 0.00 C ATOM 142 CZ PHE A 9 1.042 7.040 -10.419 1.00 0.00 C ATOM 0 HA PHE A 9 -1.865 7.643 -5.048 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.325 6.394 -7.122 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.434 8.126 -7.370 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.182 5.432 -7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.477 8.968 -9.289 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.774 5.280 -9.451 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.112 8.816 -11.154 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.742 6.974 -11.239 1.00 0.00 H new ATOM 152 N LEU A 10 1.075 6.476 -5.704 1.00 0.00 N ATOM 153 CA LEU A 10 2.018 5.410 -5.388 1.00 0.00 C ATOM 154 C LEU A 10 2.415 5.456 -3.916 1.00 0.00 C ATOM 155 O LEU A 10 2.880 4.465 -3.358 1.00 0.00 O ATOM 156 CB LEU A 10 3.253 5.488 -6.300 1.00 0.00 C ATOM 157 CG LEU A 10 4.124 6.742 -6.160 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.862 6.748 -4.830 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.109 6.835 -7.316 1.00 0.00 C ATOM 0 H LEU A 10 1.492 7.291 -6.154 1.00 0.00 H new ATOM 0 HA LEU A 10 1.527 4.454 -5.571 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.877 4.615 -6.106 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.919 5.418 -7.335 1.00 0.00 H new ATOM 0 HG LEU A 10 3.470 7.614 -6.187 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.472 7.648 -4.757 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.140 6.731 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.503 5.869 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.720 7.730 -7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.752 5.955 -7.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.562 6.886 -8.257 1.00 0.00 H new ATOM 171 N ASN A 11 2.212 6.604 -3.280 1.00 0.00 N ATOM 172 CA ASN A 11 2.538 6.749 -1.870 1.00 0.00 C ATOM 173 C ASN A 11 1.444 6.120 -1.017 1.00 0.00 C ATOM 174 O ASN A 11 1.716 5.491 0.003 1.00 0.00 O ATOM 175 CB ASN A 11 2.699 8.225 -1.491 1.00 0.00 C ATOM 176 CG ASN A 11 3.790 8.922 -2.283 1.00 0.00 C ATOM 177 OD1 ASN A 11 3.707 9.042 -3.505 1.00 0.00 O ATOM 178 ND2 ASN A 11 4.821 9.386 -1.587 1.00 0.00 N ATOM 0 H ASN A 11 1.826 7.441 -3.716 1.00 0.00 H new ATOM 0 HA ASN A 11 3.484 6.240 -1.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.753 8.742 -1.653 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.925 8.299 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.585 9.864 -2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.849 9.265 -0.575 1.00 0.00 H new ATOM 185 N PHE A 12 0.202 6.302 -1.443 1.00 0.00 N ATOM 186 CA PHE A 12 -0.941 5.766 -0.720 1.00 0.00 C ATOM 187 C PHE A 12 -1.090 4.262 -0.940 1.00 0.00 C ATOM 188 O PHE A 12 -1.569 3.552 -0.066 1.00 0.00 O ATOM 189 CB PHE A 12 -2.218 6.499 -1.151 1.00 0.00 C ATOM 190 CG PHE A 12 -3.464 6.058 -0.427 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.957 4.769 -0.568 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.139 6.940 0.402 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.099 4.371 0.103 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.280 6.548 1.075 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.760 5.261 0.925 1.00 0.00 C ATOM 0 H PHE A 12 -0.039 6.819 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.774 5.926 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.080 7.568 -0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.363 6.352 -2.221 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.443 4.068 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.768 7.947 0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.473 3.365 -0.016 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.796 7.246 1.717 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.651 4.952 1.450 1.00 0.00 H new ATOM 205 N THR A 13 -0.706 3.776 -2.110 1.00 0.00 N ATOM 206 CA THR A 13 -0.840 2.352 -2.407 1.00 0.00 C ATOM 207 C THR A 13 0.373 1.539 -1.943 1.00 0.00 C ATOM 208 O THR A 13 0.269 0.332 -1.724 1.00 0.00 O ATOM 209 CB THR A 13 -1.051 2.152 -3.910 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.216 2.830 -4.347 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.193 0.699 -4.310 1.00 0.00 C ATOM 0 H THR A 13 -0.304 4.335 -2.863 1.00 0.00 H new ATOM 0 HA THR A 13 -1.706 1.988 -1.854 1.00 0.00 H new ATOM 0 HB THR A 13 -0.155 2.556 -4.381 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.983 3.745 -4.611 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.340 0.631 -5.388 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.290 0.155 -4.032 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.051 0.263 -3.799 1.00 0.00 H new ATOM 219 N ILE A 14 1.514 2.197 -1.787 1.00 0.00 N ATOM 220 CA ILE A 14 2.734 1.518 -1.360 1.00 0.00 C ATOM 221 C ILE A 14 2.987 1.698 0.125 1.00 0.00 C ATOM 222 O ILE A 14 3.772 0.969 0.723 1.00 0.00 O ATOM 223 CB ILE A 14 3.961 1.973 -2.171 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.870 1.481 -3.623 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.254 1.482 -1.530 1.00 0.00 C ATOM 226 CD1 ILE A 14 2.643 1.951 -4.377 1.00 0.00 C ATOM 0 H ILE A 14 1.622 3.198 -1.949 1.00 0.00 H new ATOM 0 HA ILE A 14 2.579 0.456 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 14 3.970 3.063 -2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.759 1.812 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.885 0.391 -3.624 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.105 1.818 -2.123 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.335 1.884 -0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.248 0.393 -1.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.665 1.554 -5.392 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.746 1.597 -3.869 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.633 3.040 -4.413 1.00 0.00 H new ATOM 238 N VAL A 15 2.294 2.645 0.718 1.00 0.00 N ATOM 239 CA VAL A 15 2.414 2.884 2.140 1.00 0.00 C ATOM 240 C VAL A 15 1.233 2.247 2.849 1.00 0.00 C ATOM 241 O VAL A 15 1.335 1.817 3.997 1.00 0.00 O ATOM 242 CB VAL A 15 2.452 4.387 2.466 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.534 4.612 3.969 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.622 5.056 1.760 1.00 0.00 C ATOM 0 H VAL A 15 1.640 3.263 0.237 1.00 0.00 H new ATOM 0 HA VAL A 15 3.352 2.445 2.480 1.00 0.00 H new ATOM 0 HB VAL A 15 1.528 4.838 2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.560 5.682 4.176 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.662 4.170 4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.439 4.145 4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.633 6.119 2.002 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.555 4.599 2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.517 4.930 0.682 1.00 0.00 H new ATOM 254 N LEU A 16 0.111 2.169 2.142 1.00 0.00 N ATOM 255 CA LEU A 16 -1.090 1.573 2.707 1.00 0.00 C ATOM 256 C LEU A 16 -1.124 0.069 2.492 1.00 0.00 C ATOM 257 O LEU A 16 -1.324 -0.684 3.446 1.00 0.00 O ATOM 258 CB LEU A 16 -2.363 2.228 2.166 1.00 0.00 C ATOM 259 CG LEU A 16 -2.649 3.644 2.688 1.00 0.00 C ATOM 260 CD1 LEU A 16 -2.902 3.607 4.188 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.503 4.600 2.378 1.00 0.00 C ATOM 0 H LEU A 16 0.010 2.508 1.185 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.055 1.758 3.781 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.297 2.266 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.212 1.590 2.412 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.539 4.012 2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.104 4.616 4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.761 2.969 4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.023 3.210 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.742 5.591 2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.590 4.238 2.850 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.357 4.655 1.299 1.00 0.00 H new ATOM 273 N ILE A 17 -0.905 -0.387 1.258 1.00 0.00 N ATOM 274 CA ILE A 17 -0.901 -1.820 1.015 1.00 0.00 C ATOM 275 C ILE A 17 0.283 -2.463 1.731 1.00 0.00 C ATOM 276 O ILE A 17 0.301 -3.673 1.977 1.00 0.00 O ATOM 277 CB ILE A 17 -0.890 -2.172 -0.490 1.00 0.00 C ATOM 278 CG1 ILE A 17 -2.222 -1.782 -1.143 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.620 -3.658 -0.694 1.00 0.00 C ATOM 280 CD1 ILE A 17 -2.584 -0.321 -0.993 1.00 0.00 C ATOM 0 H ILE A 17 -0.734 0.197 0.439 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.831 -2.221 1.417 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.089 -1.606 -0.965 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.178 -2.026 -2.204 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.017 -2.388 -0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.617 -3.884 -1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.349 -3.914 -0.266 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.399 -4.240 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.539 -0.131 -1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.663 -0.073 0.065 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.811 0.294 -1.453 1.00 0.00 H new ATOM 292 N THR A 18 1.251 -1.638 2.107 1.00 0.00 N ATOM 293 CA THR A 18 2.410 -2.134 2.836 1.00 0.00 C ATOM 294 C THR A 18 2.072 -2.281 4.314 1.00 0.00 C ATOM 295 O THR A 18 2.448 -3.267 4.948 1.00 0.00 O ATOM 296 CB THR A 18 3.616 -1.216 2.642 1.00 0.00 C ATOM 297 OG1 THR A 18 4.015 -1.207 1.284 1.00 0.00 O ATOM 298 CG2 THR A 18 4.819 -1.616 3.469 1.00 0.00 C ATOM 0 H THR A 18 1.258 -0.635 1.922 1.00 0.00 H new ATOM 0 HA THR A 18 2.675 -3.114 2.439 1.00 0.00 H new ATOM 0 HB THR A 18 3.286 -0.230 2.970 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.741 -0.363 0.868 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.637 -0.921 3.281 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.558 -1.591 4.527 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.130 -2.624 3.195 1.00 0.00 H new ATOM 306 N VAL A 19 1.350 -1.303 4.862 1.00 0.00 N ATOM 307 CA VAL A 19 0.961 -1.355 6.266 1.00 0.00 C ATOM 308 C VAL A 19 0.159 -2.619 6.577 1.00 0.00 C ATOM 309 O VAL A 19 0.549 -3.405 7.441 1.00 0.00 O ATOM 310 CB VAL A 19 0.137 -0.117 6.687 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.329 -0.243 8.131 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.954 1.153 6.507 1.00 0.00 C ATOM 0 H VAL A 19 1.027 -0.476 4.360 1.00 0.00 H new ATOM 0 HA VAL A 19 1.889 -1.367 6.838 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.742 -0.061 6.045 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.907 0.640 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.952 -1.131 8.236 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.537 -0.328 8.787 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.358 2.015 6.808 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.851 1.099 7.124 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.239 1.257 5.460 1.00 0.00 H new ATOM 322 N ILE A 20 -0.976 -2.807 5.897 1.00 0.00 N ATOM 323 CA ILE A 20 -1.811 -3.959 6.147 1.00 0.00 C ATOM 324 C ILE A 20 -1.066 -5.264 5.852 1.00 0.00 C ATOM 325 O ILE A 20 -1.128 -6.207 6.639 1.00 0.00 O ATOM 326 CB ILE A 20 -3.124 -3.900 5.335 1.00 0.00 C ATOM 327 CG1 ILE A 20 -2.930 -4.264 3.871 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.749 -2.519 5.448 1.00 0.00 C ATOM 329 CD1 ILE A 20 -2.095 -3.291 3.112 1.00 0.00 C ATOM 0 H ILE A 20 -1.326 -2.175 5.177 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.066 -3.939 7.207 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.793 -4.646 5.764 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.468 -5.249 3.810 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.907 -4.340 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.674 -2.490 4.872 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.966 -2.303 6.494 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.056 -1.773 5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.003 -3.620 2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.566 -2.308 3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.105 -3.232 3.563 1.00 0.00 H new ATOM 341 N LEU A 21 -0.354 -5.322 4.724 1.00 0.00 N ATOM 342 CA LEU A 21 0.391 -6.524 4.363 1.00 0.00 C ATOM 343 C LEU A 21 1.285 -6.975 5.514 1.00 0.00 C ATOM 344 O LEU A 21 1.498 -8.170 5.721 1.00 0.00 O ATOM 345 CB LEU A 21 1.237 -6.269 3.113 1.00 0.00 C ATOM 346 CG LEU A 21 2.066 -7.463 2.638 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.163 -8.641 2.304 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.911 -7.077 1.433 1.00 0.00 C ATOM 0 H LEU A 21 -0.279 -4.558 4.053 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.326 -7.317 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.577 -5.959 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.910 -5.435 3.312 1.00 0.00 H new ATOM 0 HG LEU A 21 2.734 -7.763 3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.770 -9.481 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.601 -8.932 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.470 -8.355 1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.495 -7.938 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.260 -6.752 0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.584 -6.264 1.706 1.00 0.00 H new ATOM 360 N MET A 22 1.802 -6.008 6.261 1.00 0.00 N ATOM 361 CA MET A 22 2.676 -6.291 7.392 1.00 0.00 C ATOM 362 C MET A 22 1.880 -6.362 8.694 1.00 0.00 C ATOM 363 O MET A 22 2.320 -6.978 9.664 1.00 0.00 O ATOM 364 CB MET A 22 3.754 -5.210 7.496 1.00 0.00 C ATOM 365 CG MET A 22 4.774 -5.454 8.596 1.00 0.00 C ATOM 366 SD MET A 22 5.718 -6.969 8.342 1.00 0.00 S ATOM 367 CE MET A 22 6.828 -6.916 9.747 1.00 0.00 C ATOM 0 H MET A 22 1.630 -5.015 6.103 1.00 0.00 H new ATOM 0 HA MET A 22 3.148 -7.260 7.229 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.275 -5.139 6.541 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.273 -4.247 7.669 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.459 -4.607 8.646 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.262 -5.506 9.557 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.479 -7.790 9.730 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.434 -6.011 9.698 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.247 -6.914 10.670 1.00 0.00 H new ATOM 377 N TRP A 23 0.704 -5.739 8.710 1.00 0.00 N ATOM 378 CA TRP A 23 -0.141 -5.743 9.895 1.00 0.00 C ATOM 379 C TRP A 23 -0.856 -7.078 10.041 1.00 0.00 C ATOM 380 O TRP A 23 -1.376 -7.402 11.108 1.00 0.00 O ATOM 381 CB TRP A 23 -1.152 -4.597 9.843 1.00 0.00 C ATOM 382 CG TRP A 23 -2.026 -4.521 11.058 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.619 -4.364 12.351 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.454 -4.594 11.092 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.709 -4.341 13.189 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.847 -4.480 12.438 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.437 -4.747 10.113 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.184 -4.511 12.829 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.764 -4.779 10.501 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.127 -4.662 11.849 1.00 0.00 C ATOM 0 H TRP A 23 0.318 -5.227 7.917 1.00 0.00 H new ATOM 0 HA TRP A 23 0.497 -5.598 10.767 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.617 -3.654 9.730 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.779 -4.715 8.960 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.591 -4.271 12.670 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.676 -4.237 14.203 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.166 -4.839 9.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.466 -4.419 13.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.533 -4.896 9.752 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.172 -4.692 12.120 1.00 0.00 H new ATOM 401 N LEU A 24 -0.860 -7.857 8.966 1.00 0.00 N ATOM 402 CA LEU A 24 -1.488 -9.169 8.980 1.00 0.00 C ATOM 403 C LEU A 24 -0.436 -10.268 8.874 1.00 0.00 C ATOM 404 O LEU A 24 -0.586 -11.339 9.462 1.00 0.00 O ATOM 405 CB LEU A 24 -2.519 -9.322 7.852 1.00 0.00 C ATOM 406 CG LEU A 24 -3.782 -8.461 7.972 1.00 0.00 C ATOM 407 CD1 LEU A 24 -4.466 -8.700 9.308 1.00 0.00 C ATOM 408 CD2 LEU A 24 -3.471 -6.985 7.781 1.00 0.00 C ATOM 0 H LEU A 24 -0.435 -7.601 8.075 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.014 -9.264 9.930 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.031 -9.085 6.907 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.820 -10.368 7.802 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.464 -8.758 7.175 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.360 -8.080 9.375 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.745 -9.750 9.391 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.784 -8.441 10.118 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.389 -6.405 7.873 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.760 -6.662 8.541 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.040 -6.829 6.792 1.00 0.00 H new