USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=4 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 :FLIP amide:sc= -0.181 F(o=-3.8,f=-0.18) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 68:sc= -5.98! USER MOD Single : A 22 MET CE :methyl 167:sc= -8.96! (180deg=-10.1!) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.698 8.203 -5.997 1.00 0.00 N ATOM 133 CA PHE A 9 -0.935 6.764 -5.965 1.00 0.00 C ATOM 134 C PHE A 9 0.307 5.999 -5.515 1.00 0.00 C ATOM 135 O PHE A 9 0.222 4.832 -5.131 1.00 0.00 O ATOM 136 CB PHE A 9 -1.387 6.250 -7.339 1.00 0.00 C ATOM 137 CG PHE A 9 -0.342 6.363 -8.419 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.139 7.598 -8.830 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.163 5.220 -9.020 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.102 7.687 -9.819 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.124 5.306 -10.010 1.00 0.00 C ATOM 142 CZ PHE A 9 1.594 6.540 -10.409 1.00 0.00 C ATOM 0 HA PHE A 9 -1.730 6.589 -5.240 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.682 5.205 -7.244 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.273 6.805 -7.648 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.242 8.499 -8.373 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.199 4.251 -8.711 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.469 8.654 -10.130 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.507 4.407 -10.471 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.346 6.609 -11.182 1.00 0.00 H new ATOM 152 N LEU A 10 1.455 6.661 -5.557 1.00 0.00 N ATOM 153 CA LEU A 10 2.710 6.038 -5.148 1.00 0.00 C ATOM 154 C LEU A 10 2.644 5.584 -3.694 1.00 0.00 C ATOM 155 O LEU A 10 2.402 4.411 -3.416 1.00 0.00 O ATOM 156 CB LEU A 10 3.896 6.991 -5.348 1.00 0.00 C ATOM 157 CG LEU A 10 4.238 7.333 -6.803 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.075 8.023 -7.494 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.484 8.204 -6.862 1.00 0.00 C ATOM 0 H LEU A 10 1.545 7.628 -5.869 1.00 0.00 H new ATOM 0 HA LEU A 10 2.862 5.164 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.686 7.919 -4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.776 6.548 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 10 4.435 6.400 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.348 8.253 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.206 7.365 -7.487 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.835 8.947 -6.968 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.715 8.439 -7.901 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.308 9.128 -6.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.323 7.670 -6.416 1.00 0.00 H new ATOM 171 N ASN A 11 2.856 6.510 -2.766 1.00 0.00 N ATOM 172 CA ASN A 11 2.815 6.177 -1.348 1.00 0.00 C ATOM 173 C ASN A 11 1.398 5.819 -0.896 1.00 0.00 C ATOM 174 O ASN A 11 1.202 5.325 0.214 1.00 0.00 O ATOM 175 CB ASN A 11 3.391 7.315 -0.489 1.00 0.00 C ATOM 176 CG ASN A 11 2.671 8.656 -0.625 1.00 0.00 C ATOM 177 OD1 ASN A 11 1.673 8.749 -1.499 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 3.030 9.619 0.054 1.00 0.00 N flip ATOM 0 H ASN A 11 3.056 7.490 -2.968 1.00 0.00 H new ATOM 0 HA ASN A 11 3.442 5.297 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.364 7.010 0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.439 7.454 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.799 9.518 0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.558 10.518 -0.046 1.00 0.00 H new ATOM 185 N PHE A 12 0.415 6.053 -1.759 1.00 0.00 N ATOM 186 CA PHE A 12 -0.969 5.739 -1.439 1.00 0.00 C ATOM 187 C PHE A 12 -1.138 4.233 -1.262 1.00 0.00 C ATOM 188 O PHE A 12 -1.508 3.754 -0.195 1.00 0.00 O ATOM 189 CB PHE A 12 -1.884 6.245 -2.562 1.00 0.00 C ATOM 190 CG PHE A 12 -3.362 6.046 -2.329 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.845 5.511 -1.142 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.271 6.408 -3.310 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.205 5.342 -0.945 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.628 6.241 -3.117 1.00 0.00 C ATOM 195 CZ PHE A 12 -6.095 5.707 -1.934 1.00 0.00 C ATOM 0 H PHE A 12 0.553 6.459 -2.685 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.242 6.232 -0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.696 7.308 -2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.608 5.741 -3.488 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.153 5.224 -0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.913 6.827 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.569 4.925 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.323 6.528 -3.892 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.156 5.575 -1.782 1.00 0.00 H new ATOM 205 N THR A 13 -0.858 3.493 -2.321 1.00 0.00 N ATOM 206 CA THR A 13 -0.984 2.040 -2.292 1.00 0.00 C ATOM 207 C THR A 13 0.321 1.367 -1.855 1.00 0.00 C ATOM 208 O THR A 13 0.347 0.165 -1.588 1.00 0.00 O ATOM 209 CB THR A 13 -1.390 1.543 -3.683 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.614 2.131 -4.084 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.560 0.042 -3.773 1.00 0.00 C ATOM 0 H THR A 13 -0.541 3.872 -3.214 1.00 0.00 H new ATOM 0 HA THR A 13 -1.749 1.776 -1.562 1.00 0.00 H new ATOM 0 HB THR A 13 -0.568 1.834 -4.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.858 1.804 -4.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.848 -0.231 -4.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.620 -0.447 -3.518 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.336 -0.279 -3.077 1.00 0.00 H new ATOM 219 N ILE A 14 1.396 2.150 -1.772 1.00 0.00 N ATOM 220 CA ILE A 14 2.704 1.630 -1.376 1.00 0.00 C ATOM 221 C ILE A 14 2.940 1.776 0.116 1.00 0.00 C ATOM 222 O ILE A 14 3.850 1.167 0.674 1.00 0.00 O ATOM 223 CB ILE A 14 3.839 2.309 -2.154 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.702 2.021 -3.651 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.200 1.848 -1.645 1.00 0.00 C ATOM 226 CD1 ILE A 14 3.782 0.549 -3.991 1.00 0.00 C ATOM 0 H ILE A 14 1.386 3.150 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 14 2.703 0.568 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 14 3.766 3.385 -1.996 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.749 2.416 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.486 2.553 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.988 2.344 -2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.299 2.102 -0.590 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.288 0.769 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.677 0.418 -5.068 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.745 0.153 -3.669 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.981 0.014 -3.481 1.00 0.00 H new ATOM 238 N VAL A 15 2.103 2.562 0.762 1.00 0.00 N ATOM 239 CA VAL A 15 2.191 2.761 2.199 1.00 0.00 C ATOM 240 C VAL A 15 0.957 2.177 2.859 1.00 0.00 C ATOM 241 O VAL A 15 0.991 1.783 4.020 1.00 0.00 O ATOM 242 CB VAL A 15 2.287 4.248 2.562 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.403 4.431 4.069 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.456 4.904 1.843 1.00 0.00 C ATOM 0 H VAL A 15 1.347 3.078 0.312 1.00 0.00 H new ATOM 0 HA VAL A 15 3.094 2.263 2.552 1.00 0.00 H new ATOM 0 HB VAL A 15 1.370 4.738 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.470 5.494 4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.525 4.007 4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.298 3.923 4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.505 5.958 2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.384 4.411 2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.318 4.813 0.766 1.00 0.00 H new ATOM 254 N LEU A 16 -0.130 2.104 2.100 1.00 0.00 N ATOM 255 CA LEU A 16 -1.365 1.542 2.619 1.00 0.00 C ATOM 256 C LEU A 16 -1.389 0.029 2.447 1.00 0.00 C ATOM 257 O LEU A 16 -1.634 -0.700 3.413 1.00 0.00 O ATOM 258 CB LEU A 16 -2.597 2.193 1.987 1.00 0.00 C ATOM 259 CG LEU A 16 -2.923 3.608 2.491 1.00 0.00 C ATOM 260 CD1 LEU A 16 -1.760 4.570 2.277 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.179 4.130 1.812 1.00 0.00 C ATOM 0 H LEU A 16 -0.179 2.424 1.133 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.400 1.761 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.453 2.234 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.460 1.552 2.169 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.098 3.545 3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.033 5.558 2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.885 4.209 2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.530 4.632 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.400 5.133 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.023 4.162 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.016 3.469 2.038 1.00 0.00 H new ATOM 273 N ILE A 17 -1.099 -0.461 1.239 1.00 0.00 N ATOM 274 CA ILE A 17 -1.064 -1.902 1.028 1.00 0.00 C ATOM 275 C ILE A 17 0.048 -2.500 1.875 1.00 0.00 C ATOM 276 O ILE A 17 -0.003 -3.655 2.291 1.00 0.00 O ATOM 277 CB ILE A 17 -0.844 -2.270 -0.454 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.967 -1.691 -1.315 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.771 -3.781 -0.625 1.00 0.00 C ATOM 280 CD1 ILE A 17 -3.343 -2.185 -0.925 1.00 0.00 C ATOM 0 H ILE A 17 -0.891 0.104 0.416 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.031 -2.309 1.322 1.00 0.00 H new ATOM 0 HB ILE A 17 0.104 -1.841 -0.780 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.946 -0.604 -1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.781 -1.944 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.616 -4.021 -1.677 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.058 -4.174 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.703 -4.231 -0.284 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.090 -1.733 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.382 -3.270 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.549 -1.908 0.109 1.00 0.00 H new ATOM 292 N THR A 18 1.035 -1.673 2.154 1.00 0.00 N ATOM 293 CA THR A 18 2.159 -2.062 2.972 1.00 0.00 C ATOM 294 C THR A 18 1.742 -2.242 4.426 1.00 0.00 C ATOM 295 O THR A 18 1.927 -3.317 4.996 1.00 0.00 O ATOM 296 CB THR A 18 3.259 -1.017 2.823 1.00 0.00 C ATOM 297 OG1 THR A 18 2.702 0.269 2.766 1.00 0.00 O ATOM 298 CG2 THR A 18 4.131 -1.226 1.604 1.00 0.00 C ATOM 0 H THR A 18 1.078 -0.711 1.818 1.00 0.00 H new ATOM 0 HA THR A 18 2.540 -3.027 2.638 1.00 0.00 H new ATOM 0 HB THR A 18 3.895 -1.126 3.701 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.310 0.495 3.635 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.891 -0.446 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.614 -2.201 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.516 -1.182 0.705 1.00 0.00 H new ATOM 306 N VAL A 19 1.161 -1.200 5.024 1.00 0.00 N ATOM 307 CA VAL A 19 0.711 -1.278 6.413 1.00 0.00 C ATOM 308 C VAL A 19 -0.040 -2.586 6.664 1.00 0.00 C ATOM 309 O VAL A 19 0.364 -3.396 7.503 1.00 0.00 O ATOM 310 CB VAL A 19 -0.193 -0.084 6.792 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.653 -0.188 8.241 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.536 1.231 6.561 1.00 0.00 C ATOM 0 H VAL A 19 0.993 -0.301 4.573 1.00 0.00 H new ATOM 0 HA VAL A 19 1.602 -1.244 7.040 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.075 -0.111 6.152 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.288 0.664 8.483 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.216 -1.111 8.379 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.216 -0.192 8.899 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.116 2.061 6.833 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.436 1.260 7.174 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.810 1.315 5.509 1.00 0.00 H new ATOM 322 N ILE A 20 -1.127 -2.794 5.919 1.00 0.00 N ATOM 323 CA ILE A 20 -1.931 -4.009 6.052 1.00 0.00 C ATOM 324 C ILE A 20 -1.044 -5.255 6.081 1.00 0.00 C ATOM 325 O ILE A 20 -1.207 -6.117 6.947 1.00 0.00 O ATOM 326 CB ILE A 20 -2.995 -4.101 4.928 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.822 -5.391 5.025 1.00 0.00 C ATOM 328 CG2 ILE A 20 -2.341 -3.993 3.565 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.039 -6.657 4.753 1.00 0.00 C ATOM 0 H ILE A 20 -1.470 -2.137 5.218 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.460 -3.957 7.004 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.679 -3.263 5.059 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.258 -5.455 6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.650 -5.331 4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.104 -4.060 2.789 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.824 -3.037 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.624 -4.805 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.699 -7.520 4.843 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.626 -6.620 3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.227 -6.745 5.475 1.00 0.00 H new ATOM 341 N LEU A 21 -0.093 -5.344 5.153 1.00 0.00 N ATOM 342 CA LEU A 21 0.815 -6.493 5.115 1.00 0.00 C ATOM 343 C LEU A 21 1.491 -6.759 6.464 1.00 0.00 C ATOM 344 O LEU A 21 1.568 -7.903 6.899 1.00 0.00 O ATOM 345 CB LEU A 21 1.881 -6.324 4.024 1.00 0.00 C ATOM 346 CG LEU A 21 1.501 -6.840 2.629 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.200 -6.234 2.140 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.624 -6.558 1.641 1.00 0.00 C ATOM 0 H LEU A 21 0.069 -4.647 4.427 1.00 0.00 H new ATOM 0 HA LEU A 21 0.195 -7.359 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.126 -5.265 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.787 -6.838 4.346 1.00 0.00 H new ATOM 0 HG LEU A 21 1.352 -7.917 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.034 -6.625 1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.603 -6.491 2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.300 -5.150 2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.343 -6.929 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.801 -5.484 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.534 -7.060 1.971 1.00 0.00 H new ATOM 360 N MET A 22 2.006 -5.724 7.120 1.00 0.00 N ATOM 361 CA MET A 22 2.693 -5.929 8.396 1.00 0.00 C ATOM 362 C MET A 22 1.784 -6.385 9.541 1.00 0.00 C ATOM 363 O MET A 22 2.029 -7.443 10.121 1.00 0.00 O ATOM 364 CB MET A 22 3.502 -4.700 8.830 1.00 0.00 C ATOM 365 CG MET A 22 4.790 -4.500 8.040 1.00 0.00 C ATOM 366 SD MET A 22 4.517 -4.027 6.326 1.00 0.00 S ATOM 367 CE MET A 22 3.813 -2.402 6.563 1.00 0.00 C ATOM 0 H MET A 22 1.965 -4.756 6.801 1.00 0.00 H new ATOM 0 HA MET A 22 3.378 -6.752 8.193 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.880 -3.811 8.724 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.747 -4.793 9.888 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.391 -3.733 8.529 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.369 -5.423 8.066 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.796 -1.871 5.612 1.00 0.00 H new ATOM 0 HE2 MET A 22 2.796 -2.498 6.943 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.417 -1.845 7.279 1.00 0.00 H new ATOM 377 N TRP A 23 0.754 -5.611 9.898 1.00 0.00 N ATOM 378 CA TRP A 23 -0.092 -6.019 11.017 1.00 0.00 C ATOM 379 C TRP A 23 -0.907 -7.255 10.713 1.00 0.00 C ATOM 380 O TRP A 23 -1.573 -7.790 11.599 1.00 0.00 O ATOM 381 CB TRP A 23 -1.006 -4.928 11.568 1.00 0.00 C ATOM 382 CG TRP A 23 -1.729 -4.179 10.533 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.146 -3.387 9.639 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.131 -4.158 10.273 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.093 -2.815 8.820 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.329 -3.283 9.190 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.233 -4.783 10.849 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -4.593 -3.017 8.672 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.490 -4.522 10.335 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.661 -3.645 9.255 1.00 0.00 C ATOM 0 H TRP A 23 0.495 -4.733 9.448 1.00 0.00 H new ATOM 0 HA TRP A 23 0.631 -6.247 11.800 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.729 -5.381 12.246 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.410 -4.231 12.157 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.082 -3.217 9.566 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.907 -2.155 8.065 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.109 -5.459 11.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.727 -2.340 7.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.353 -5.001 10.772 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.655 -3.461 8.875 1.00 0.00 H new ATOM 401 N LEU A 24 -0.874 -7.713 9.470 1.00 0.00 N ATOM 402 CA LEU A 24 -1.634 -8.891 9.114 1.00 0.00 C ATOM 403 C LEU A 24 -0.756 -10.012 8.562 1.00 0.00 C ATOM 404 O LEU A 24 -0.738 -11.115 9.106 1.00 0.00 O ATOM 405 CB LEU A 24 -2.742 -8.546 8.121 1.00 0.00 C ATOM 406 CG LEU A 24 -3.775 -7.541 8.632 1.00 0.00 C ATOM 407 CD1 LEU A 24 -4.845 -7.293 7.581 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.402 -8.035 9.927 1.00 0.00 C ATOM 0 H LEU A 24 -0.340 -7.294 8.709 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.085 -9.260 10.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.286 -8.147 7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.258 -9.464 7.841 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.267 -6.597 8.833 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.571 -6.575 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.382 -6.895 6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.350 -8.230 7.348 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.135 -7.308 10.277 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.895 -8.991 9.751 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.626 -8.160 10.682 1.00 0.00 H new