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= -1.64 K(o=-1.6,f=-0.049) USER MOD Single : A 13 THR OG1 : rot 147:sc= 0.0811 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -171:sc= -4.36! (180deg=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -1.930 7.863 -5.584 1.00 0.00 N ATOM 133 CA PHE A 9 -2.181 6.432 -5.476 1.00 0.00 C ATOM 134 C PHE A 9 -0.885 5.670 -5.266 1.00 0.00 C ATOM 135 O PHE A 9 -0.866 4.615 -4.633 1.00 0.00 O ATOM 136 CB PHE A 9 -2.914 5.924 -6.726 1.00 0.00 C ATOM 137 CG PHE A 9 -3.197 4.444 -6.722 1.00 0.00 C ATOM 138 CD1 PHE A 9 -2.164 3.519 -6.784 1.00 0.00 C ATOM 139 CD2 PHE A 9 -4.500 3.979 -6.648 1.00 0.00 C ATOM 140 CE1 PHE A 9 -2.429 2.162 -6.777 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.769 2.623 -6.641 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.733 1.714 -6.705 1.00 0.00 C ATOM 0 HA PHE A 9 -2.816 6.259 -4.608 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.857 6.462 -6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.317 6.165 -7.606 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.142 3.863 -6.838 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.316 4.685 -6.595 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.616 1.453 -6.828 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.790 2.275 -6.585 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.942 0.654 -6.699 1.00 0.00 H new ATOM 152 N LEU A 10 0.194 6.218 -5.796 1.00 0.00 N ATOM 153 CA LEU A 10 1.512 5.604 -5.677 1.00 0.00 C ATOM 154 C LEU A 10 1.985 5.600 -4.227 1.00 0.00 C ATOM 155 O LEU A 10 2.060 4.551 -3.587 1.00 0.00 O ATOM 156 CB LEU A 10 2.523 6.344 -6.553 1.00 0.00 C ATOM 157 CG LEU A 10 2.191 6.369 -8.046 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.262 7.126 -8.818 1.00 0.00 C ATOM 159 CD2 LEU A 10 2.045 4.953 -8.582 1.00 0.00 C ATOM 0 H LEU A 10 0.186 7.094 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 10 1.434 4.571 -6.016 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.605 7.371 -6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.501 5.882 -6.422 1.00 0.00 H new ATOM 0 HG LEU A 10 1.241 6.887 -8.180 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.009 7.134 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.319 8.151 -8.451 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.226 6.636 -8.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.809 4.989 -9.645 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.979 4.411 -8.436 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.242 4.443 -8.049 1.00 0.00 H new ATOM 171 N ASN A 11 2.305 6.783 -3.711 1.00 0.00 N ATOM 172 CA ASN A 11 2.773 6.916 -2.335 1.00 0.00 C ATOM 173 C ASN A 11 1.837 6.197 -1.366 1.00 0.00 C ATOM 174 O ASN A 11 2.270 5.679 -0.339 1.00 0.00 O ATOM 175 CB ASN A 11 2.883 8.395 -1.951 1.00 0.00 C ATOM 176 CG ASN A 11 3.882 9.175 -2.799 1.00 0.00 C ATOM 177 OD1 ASN A 11 4.037 10.384 -2.621 1.00 0.00 O ATOM 178 ND2 ASN A 11 4.578 8.500 -3.713 1.00 0.00 N ATOM 0 H ASN A 11 2.249 7.663 -4.224 1.00 0.00 H new ATOM 0 HA ASN A 11 3.758 6.455 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.901 8.859 -2.043 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.174 8.469 -0.903 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.264 8.984 -4.292 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.424 7.499 -3.834 1.00 0.00 H new ATOM 185 N PHE A 12 0.552 6.173 -1.699 1.00 0.00 N ATOM 186 CA PHE A 12 -0.439 5.523 -0.851 1.00 0.00 C ATOM 187 C PHE A 12 -0.434 4.005 -1.033 1.00 0.00 C ATOM 188 O PHE A 12 -0.227 3.260 -0.076 1.00 0.00 O ATOM 189 CB PHE A 12 -1.835 6.079 -1.147 1.00 0.00 C ATOM 190 CG PHE A 12 -1.993 7.549 -0.851 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.942 8.298 -0.339 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.205 8.181 -1.084 1.00 0.00 C ATOM 193 CE1 PHE A 12 -1.097 9.644 -0.069 1.00 0.00 C ATOM 194 CE2 PHE A 12 -3.364 9.527 -0.815 1.00 0.00 C ATOM 195 CZ PHE A 12 -2.310 10.259 -0.307 1.00 0.00 C ATOM 0 H PHE A 12 0.173 6.595 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.175 5.736 0.185 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.067 5.905 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.567 5.522 -0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.009 7.822 -0.149 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.035 7.614 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.270 10.214 0.328 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.313 10.006 -1.002 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.434 11.311 -0.096 1.00 0.00 H new ATOM 205 N THR A 13 -0.683 3.550 -2.256 1.00 0.00 N ATOM 206 CA THR A 13 -0.732 2.117 -2.543 1.00 0.00 C ATOM 207 C THR A 13 0.445 1.363 -1.925 1.00 0.00 C ATOM 208 O THR A 13 0.346 0.167 -1.676 1.00 0.00 O ATOM 209 CB THR A 13 -0.757 1.865 -4.053 1.00 0.00 C ATOM 210 OG1 THR A 13 -0.948 0.487 -4.321 1.00 0.00 O ATOM 211 CG2 THR A 13 0.518 2.278 -4.756 1.00 0.00 C ATOM 0 H THR A 13 -0.854 4.149 -3.064 1.00 0.00 H new ATOM 0 HA THR A 13 -1.651 1.741 -2.093 1.00 0.00 H new ATOM 0 HB THR A 13 -1.579 2.473 -4.431 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.462 0.383 -5.149 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.429 2.071 -5.822 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.687 3.344 -4.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.358 1.717 -4.346 1.00 0.00 H new ATOM 219 N ILE A 14 1.557 2.057 -1.686 1.00 0.00 N ATOM 220 CA ILE A 14 2.739 1.420 -1.110 1.00 0.00 C ATOM 221 C ILE A 14 2.695 1.487 0.399 1.00 0.00 C ATOM 222 O ILE A 14 2.779 0.476 1.096 1.00 0.00 O ATOM 223 CB ILE A 14 4.042 2.073 -1.635 1.00 0.00 C ATOM 224 CG1 ILE A 14 5.279 1.272 -1.209 1.00 0.00 C ATOM 225 CG2 ILE A 14 4.174 3.519 -1.188 1.00 0.00 C ATOM 226 CD1 ILE A 14 5.497 1.212 0.289 1.00 0.00 C ATOM 0 H ILE A 14 1.664 3.053 -1.881 1.00 0.00 H new ATOM 0 HA ILE A 14 2.736 0.374 -1.418 1.00 0.00 H new ATOM 0 HB ILE A 14 3.980 2.063 -2.723 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.189 0.256 -1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.161 1.712 -1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.102 3.937 -1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.329 4.095 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.186 3.564 -0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.392 0.627 0.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.621 2.222 0.679 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.635 0.743 0.764 1.00 0.00 H new ATOM 238 N VAL A 15 2.551 2.692 0.881 1.00 0.00 N ATOM 239 CA VAL A 15 2.474 2.951 2.315 1.00 0.00 C ATOM 240 C VAL A 15 1.291 2.217 2.931 1.00 0.00 C ATOM 241 O VAL A 15 1.279 1.916 4.127 1.00 0.00 O ATOM 242 CB VAL A 15 2.314 4.451 2.600 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.189 4.711 4.096 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.475 5.241 2.017 1.00 0.00 C ATOM 0 H VAL A 15 2.483 3.529 0.301 1.00 0.00 H new ATOM 0 HA VAL A 15 3.405 2.594 2.756 1.00 0.00 H new ATOM 0 HB VAL A 15 1.396 4.786 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.077 5.781 4.271 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.316 4.186 4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.084 4.352 4.604 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.338 6.301 2.232 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.409 4.898 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.511 5.092 0.938 1.00 0.00 H new ATOM 254 N LEU A 16 0.304 1.925 2.107 1.00 0.00 N ATOM 255 CA LEU A 16 -0.872 1.212 2.568 1.00 0.00 C ATOM 256 C LEU A 16 -0.640 -0.288 2.528 1.00 0.00 C ATOM 257 O LEU A 16 -0.854 -0.976 3.525 1.00 0.00 O ATOM 258 CB LEU A 16 -2.124 1.598 1.772 1.00 0.00 C ATOM 259 CG LEU A 16 -2.750 2.952 2.137 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.201 2.950 3.589 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.786 4.102 1.891 1.00 0.00 C ATOM 0 H LEU A 16 0.292 2.170 1.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.048 1.505 3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.870 1.609 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.876 0.821 1.911 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.616 3.099 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.643 3.916 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.941 2.164 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.343 2.769 4.236 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.266 5.043 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.891 3.963 2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.509 4.125 0.837 1.00 0.00 H new ATOM 273 N ILE A 17 -0.177 -0.803 1.393 1.00 0.00 N ATOM 274 CA ILE A 17 0.094 -2.207 1.281 1.00 0.00 C ATOM 275 C ILE A 17 1.213 -2.607 2.228 1.00 0.00 C ATOM 276 O ILE A 17 1.361 -3.779 2.568 1.00 0.00 O ATOM 277 CB ILE A 17 0.489 -2.551 -0.152 1.00 0.00 C ATOM 278 CG1 ILE A 17 1.761 -1.793 -0.534 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.655 -2.239 -1.107 1.00 0.00 C ATOM 280 CD1 ILE A 17 2.155 -1.955 -1.980 1.00 0.00 C ATOM 0 H ILE A 17 0.013 -0.262 0.550 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.809 -2.756 1.547 1.00 0.00 H new ATOM 0 HB ILE A 17 0.695 -3.619 -0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.619 -0.733 -0.323 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.581 -2.137 0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.358 -2.490 -2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.531 -2.826 -0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.897 -1.178 -1.051 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.066 -1.389 -2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.331 -3.009 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.354 -1.584 -2.619 1.00 0.00 H new ATOM 292 N THR A 18 1.998 -1.622 2.654 1.00 0.00 N ATOM 293 CA THR A 18 3.105 -1.890 3.569 1.00 0.00 C ATOM 294 C THR A 18 2.581 -2.004 4.998 1.00 0.00 C ATOM 295 O THR A 18 2.903 -2.954 5.714 1.00 0.00 O ATOM 296 CB THR A 18 4.182 -0.796 3.487 1.00 0.00 C ATOM 297 OG1 THR A 18 5.343 -1.189 4.196 1.00 0.00 O ATOM 298 CG2 THR A 18 3.746 0.520 4.073 1.00 0.00 C ATOM 0 H THR A 18 1.892 -0.644 2.386 1.00 0.00 H new ATOM 0 HA THR A 18 3.565 -2.833 3.274 1.00 0.00 H new ATOM 0 HB THR A 18 4.374 -0.666 2.422 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.020 -0.483 4.133 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.555 1.245 3.981 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.869 0.884 3.537 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.498 0.385 5.126 1.00 0.00 H new ATOM 306 N VAL A 19 1.758 -1.038 5.403 1.00 0.00 N ATOM 307 CA VAL A 19 1.184 -1.046 6.741 1.00 0.00 C ATOM 308 C VAL A 19 0.152 -2.163 6.862 1.00 0.00 C ATOM 309 O VAL A 19 0.223 -3.001 7.768 1.00 0.00 O ATOM 310 CB VAL A 19 0.517 0.304 7.076 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.022 0.302 8.498 1.00 0.00 C ATOM 312 CG2 VAL A 19 1.497 1.449 6.875 1.00 0.00 C ATOM 0 H VAL A 19 1.477 -0.246 4.825 1.00 0.00 H new ATOM 0 HA VAL A 19 1.996 -1.215 7.448 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.322 0.447 6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.488 1.264 8.712 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.762 -0.491 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.797 0.132 9.197 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.008 2.393 7.116 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.359 1.309 7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.828 1.467 5.837 1.00 0.00 H new ATOM 322 N ILE A 20 -0.797 -2.180 5.931 1.00 0.00 N ATOM 323 CA ILE A 20 -1.835 -3.200 5.918 1.00 0.00 C ATOM 324 C ILE A 20 -1.219 -4.594 5.940 1.00 0.00 C ATOM 325 O ILE A 20 -1.610 -5.447 6.735 1.00 0.00 O ATOM 326 CB ILE A 20 -2.745 -3.058 4.691 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.441 -1.694 4.700 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.771 -4.183 4.643 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.344 -1.467 3.509 1.00 0.00 C ATOM 0 H ILE A 20 -0.867 -1.498 5.176 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.440 -3.060 6.814 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.127 -3.127 3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.028 -1.601 5.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.685 -0.910 4.726 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.404 -4.061 3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.257 -5.142 4.589 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.387 -4.152 5.542 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.803 -0.481 3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.758 -1.527 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.123 -2.229 3.493 1.00 0.00 H new ATOM 341 N LEU A 21 -0.244 -4.815 5.068 1.00 0.00 N ATOM 342 CA LEU A 21 0.428 -6.102 4.995 1.00 0.00 C ATOM 343 C LEU A 21 1.180 -6.399 6.289 1.00 0.00 C ATOM 344 O LEU A 21 1.398 -7.552 6.629 1.00 0.00 O ATOM 345 CB LEU A 21 1.399 -6.132 3.815 1.00 0.00 C ATOM 346 CG LEU A 21 2.175 -7.438 3.644 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.220 -8.604 3.440 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.145 -7.332 2.478 1.00 0.00 C ATOM 0 H LEU A 21 0.097 -4.120 4.404 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.333 -6.869 4.851 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.840 -5.938 2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.113 -5.316 3.932 1.00 0.00 H new ATOM 0 HG LEU A 21 2.748 -7.619 4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.791 -9.525 3.320 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.565 -8.693 4.306 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.619 -8.430 2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.689 -8.270 2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.591 -7.127 1.562 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.851 -6.523 2.664 1.00 0.00 H new ATOM 360 N MET A 22 1.589 -5.356 7.000 1.00 0.00 N ATOM 361 CA MET A 22 2.335 -5.531 8.244 1.00 0.00 C ATOM 362 C MET A 22 1.468 -6.159 9.335 1.00 0.00 C ATOM 363 O MET A 22 1.944 -7.003 10.094 1.00 0.00 O ATOM 364 CB MET A 22 2.911 -4.180 8.699 1.00 0.00 C ATOM 365 CG MET A 22 3.842 -4.249 9.909 1.00 0.00 C ATOM 366 SD MET A 22 3.009 -4.695 11.446 1.00 0.00 S ATOM 367 CE MET A 22 1.850 -3.341 11.603 1.00 0.00 C ATOM 0 H MET A 22 1.419 -4.384 6.740 1.00 0.00 H new ATOM 0 HA MET A 22 3.159 -6.220 8.059 1.00 0.00 H new ATOM 0 HB2 MET A 22 3.455 -3.735 7.866 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.084 -3.510 8.934 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.629 -4.976 9.709 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.327 -3.282 10.038 1.00 0.00 H new ATOM 0 HE1 MET A 22 1.371 -3.383 12.581 1.00 0.00 H new ATOM 0 HE2 MET A 22 2.380 -2.394 11.499 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.091 -3.419 10.824 1.00 0.00 H new ATOM 377 N TRP A 23 0.199 -5.765 9.416 1.00 0.00 N ATOM 378 CA TRP A 23 -0.689 -6.324 10.432 1.00 0.00 C ATOM 379 C TRP A 23 -1.107 -7.732 10.068 1.00 0.00 C ATOM 380 O TRP A 23 -1.327 -8.578 10.933 1.00 0.00 O ATOM 381 CB TRP A 23 -1.956 -5.488 10.603 1.00 0.00 C ATOM 382 CG TRP A 23 -1.726 -4.061 10.975 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.068 -3.581 12.070 1.00 0.00 C ATOM 384 CD2 TRP A 23 -2.195 -2.926 10.254 1.00 0.00 C ATOM 385 NE1 TRP A 23 -1.091 -2.206 12.063 1.00 0.00 N ATOM 386 CE2 TRP A 23 -1.780 -1.781 10.956 1.00 0.00 C ATOM 387 CE3 TRP A 23 -2.923 -2.774 9.074 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -2.076 -0.494 10.515 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -3.216 -1.497 8.636 1.00 0.00 C ATOM 390 CH2 TRP A 23 -2.793 -0.370 9.355 1.00 0.00 C ATOM 0 H TRP A 23 -0.232 -5.073 8.802 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.126 -6.323 11.365 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.521 -5.518 9.672 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.578 -5.951 11.369 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.599 -4.190 12.829 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.665 -1.601 12.766 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.251 -3.637 8.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.752 0.375 11.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.780 -1.365 7.725 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.038 0.615 8.987 1.00 0.00 H new ATOM 401 N LEU A 24 -1.256 -7.955 8.779 1.00 0.00 N ATOM 402 CA LEU A 24 -1.698 -9.244 8.274 1.00 0.00 C ATOM 403 C LEU A 24 -0.545 -10.180 7.910 1.00 0.00 C ATOM 404 O LEU A 24 -0.714 -11.399 7.918 1.00 0.00 O ATOM 405 CB LEU A 24 -2.636 -9.042 7.083 1.00 0.00 C ATOM 406 CG LEU A 24 -4.014 -8.468 7.431 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.882 -7.118 8.119 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.869 -8.348 6.179 1.00 0.00 C ATOM 0 H LEU A 24 -1.077 -7.258 8.056 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.236 -9.736 9.084 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.152 -8.376 6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.775 -10.000 6.583 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.504 -9.153 8.123 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.873 -6.732 8.356 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.308 -7.233 9.039 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.370 -6.421 7.456 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.844 -7.939 6.442 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.378 -7.686 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.998 -9.333 5.731 1.00 0.00 H new