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= 0.184 K(o=0.18,f=-3.1!) USER MOD Single : A 13 THR OG1 : rot 162:sc= 1.63 USER MOD Single : A 18 THR OG1 : rot 75:sc= 0.65 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 132 N PHE A 9 -0.031 7.404 -6.779 1.00 0.00 N ATOM 133 CA PHE A 9 -0.609 6.114 -6.438 1.00 0.00 C ATOM 134 C PHE A 9 0.433 5.228 -5.760 1.00 0.00 C ATOM 135 O PHE A 9 0.101 4.243 -5.103 1.00 0.00 O ATOM 136 CB PHE A 9 -1.175 5.447 -7.701 1.00 0.00 C ATOM 137 CG PHE A 9 -1.822 4.105 -7.476 1.00 0.00 C ATOM 138 CD1 PHE A 9 -1.074 3.006 -7.082 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.188 3.949 -7.655 1.00 0.00 C ATOM 140 CE1 PHE A 9 -1.675 1.779 -6.873 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.794 2.725 -7.449 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.037 1.638 -7.058 1.00 0.00 C ATOM 0 HA PHE A 9 -1.428 6.261 -5.733 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.909 6.117 -8.150 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.368 5.328 -8.424 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.009 3.110 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.786 4.795 -7.959 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.081 0.931 -6.565 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.859 2.618 -7.594 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.509 0.680 -6.897 1.00 0.00 H new ATOM 152 N LEU A 10 1.696 5.602 -5.913 1.00 0.00 N ATOM 153 CA LEU A 10 2.800 4.872 -5.325 1.00 0.00 C ATOM 154 C LEU A 10 2.852 5.068 -3.812 1.00 0.00 C ATOM 155 O LEU A 10 2.778 4.102 -3.056 1.00 0.00 O ATOM 156 CB LEU A 10 4.096 5.341 -5.992 1.00 0.00 C ATOM 157 CG LEU A 10 5.398 4.760 -5.444 1.00 0.00 C ATOM 158 CD1 LEU A 10 6.561 5.197 -6.321 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.622 5.223 -4.017 1.00 0.00 C ATOM 0 H LEU A 10 1.980 6.422 -6.450 1.00 0.00 H new ATOM 0 HA LEU A 10 2.666 3.804 -5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.038 5.103 -7.054 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.147 6.427 -5.911 1.00 0.00 H new ATOM 0 HG LEU A 10 5.331 3.672 -5.450 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.489 4.781 -5.928 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.405 4.838 -7.338 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.624 6.285 -6.326 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.553 4.801 -3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.680 6.311 -3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.793 4.890 -3.392 1.00 0.00 H new ATOM 171 N ASN A 11 2.996 6.317 -3.379 1.00 0.00 N ATOM 172 CA ASN A 11 3.082 6.630 -1.954 1.00 0.00 C ATOM 173 C ASN A 11 1.796 6.271 -1.213 1.00 0.00 C ATOM 174 O ASN A 11 1.837 5.864 -0.054 1.00 0.00 O ATOM 175 CB ASN A 11 3.407 8.112 -1.751 1.00 0.00 C ATOM 176 CG ASN A 11 2.373 9.026 -2.377 1.00 0.00 C ATOM 177 OD1 ASN A 11 2.166 9.006 -3.590 1.00 0.00 O ATOM 178 ND2 ASN A 11 1.719 9.834 -1.551 1.00 0.00 N ATOM 0 H ASN A 11 3.056 7.129 -3.993 1.00 0.00 H new ATOM 0 HA ASN A 11 3.886 6.024 -1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.474 8.323 -0.684 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.385 8.328 -2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.012 10.472 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.924 9.816 -0.552 1.00 0.00 H new ATOM 185 N PHE A 12 0.659 6.426 -1.874 1.00 0.00 N ATOM 186 CA PHE A 12 -0.622 6.117 -1.250 1.00 0.00 C ATOM 187 C PHE A 12 -0.839 4.608 -1.143 1.00 0.00 C ATOM 188 O PHE A 12 -0.965 4.060 -0.045 1.00 0.00 O ATOM 189 CB PHE A 12 -1.765 6.752 -2.045 1.00 0.00 C ATOM 190 CG PHE A 12 -3.124 6.489 -1.458 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.431 6.907 -0.174 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.093 5.825 -2.193 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.679 6.666 0.369 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.344 5.583 -1.656 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.637 6.003 -0.374 1.00 0.00 C ATOM 0 H PHE A 12 0.595 6.761 -2.835 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.610 6.531 -0.242 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.604 7.829 -2.100 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.740 6.373 -3.067 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.686 7.427 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.869 5.493 -3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.905 6.995 1.372 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.091 5.066 -2.239 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.613 5.814 0.047 1.00 0.00 H new ATOM 205 N THR A 13 -0.900 3.950 -2.293 1.00 0.00 N ATOM 206 CA THR A 13 -1.128 2.510 -2.345 1.00 0.00 C ATOM 207 C THR A 13 -0.006 1.710 -1.682 1.00 0.00 C ATOM 208 O THR A 13 -0.165 0.517 -1.447 1.00 0.00 O ATOM 209 CB THR A 13 -1.300 2.055 -3.795 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.385 2.730 -4.407 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.551 0.568 -3.932 1.00 0.00 C ATOM 0 H THR A 13 -0.794 4.392 -3.206 1.00 0.00 H new ATOM 0 HA THR A 13 -2.041 2.315 -1.783 1.00 0.00 H new ATOM 0 HB THR A 13 -0.356 2.295 -4.285 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.312 2.651 -5.381 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.664 0.314 -4.986 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.709 0.017 -3.514 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.462 0.302 -3.395 1.00 0.00 H new ATOM 219 N ILE A 14 1.121 2.349 -1.373 1.00 0.00 N ATOM 220 CA ILE A 14 2.223 1.632 -0.737 1.00 0.00 C ATOM 221 C ILE A 14 2.073 1.690 0.761 1.00 0.00 C ATOM 222 O ILE A 14 2.012 0.678 1.452 1.00 0.00 O ATOM 223 CB ILE A 14 3.608 2.193 -1.139 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.727 1.293 -0.615 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.815 3.616 -0.642 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.675 -0.119 -1.156 1.00 0.00 C ATOM 0 H ILE A 14 1.293 3.339 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 14 2.176 0.600 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 14 3.640 2.212 -2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.689 1.736 -0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.674 1.258 0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.800 3.968 -0.947 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.050 4.265 -1.067 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.744 3.636 0.445 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.499 -0.698 -0.740 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.729 -0.581 -0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.760 -0.096 -2.242 1.00 0.00 H new ATOM 238 N VAL A 15 1.971 2.895 1.244 1.00 0.00 N ATOM 239 CA VAL A 15 1.777 3.127 2.666 1.00 0.00 C ATOM 240 C VAL A 15 0.603 2.295 3.164 1.00 0.00 C ATOM 241 O VAL A 15 0.524 1.941 4.339 1.00 0.00 O ATOM 242 CB VAL A 15 1.491 4.609 2.955 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.260 4.835 4.443 1.00 0.00 C ATOM 244 CG2 VAL A 15 2.629 5.480 2.450 1.00 0.00 C ATOM 0 H VAL A 15 2.018 3.743 0.679 1.00 0.00 H new ATOM 0 HA VAL A 15 2.694 2.840 3.181 1.00 0.00 H new ATOM 0 HB VAL A 15 0.581 4.891 2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.059 5.891 4.624 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.407 4.242 4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.148 4.534 4.999 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.409 6.526 2.663 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.555 5.195 2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.741 5.345 1.374 1.00 0.00 H new ATOM 254 N LEU A 16 -0.312 1.996 2.247 1.00 0.00 N ATOM 255 CA LEU A 16 -1.495 1.217 2.569 1.00 0.00 C ATOM 256 C LEU A 16 -1.207 -0.278 2.578 1.00 0.00 C ATOM 257 O LEU A 16 -1.326 -0.920 3.623 1.00 0.00 O ATOM 258 CB LEU A 16 -2.626 1.530 1.588 1.00 0.00 C ATOM 259 CG LEU A 16 -3.923 0.760 1.837 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.470 1.073 3.221 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.952 1.094 0.767 1.00 0.00 C ATOM 0 H LEU A 16 -0.253 2.285 1.271 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.805 1.500 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.840 2.598 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.281 1.315 0.577 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.708 -0.307 1.786 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.393 0.517 3.382 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.737 0.786 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.672 2.141 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.870 0.538 0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.165 2.163 0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.560 0.821 -0.213 1.00 0.00 H new ATOM 273 N ILE A 17 -0.835 -0.851 1.427 1.00 0.00 N ATOM 274 CA ILE A 17 -0.558 -2.269 1.380 1.00 0.00 C ATOM 275 C ILE A 17 0.557 -2.594 2.363 1.00 0.00 C ATOM 276 O ILE A 17 0.711 -3.732 2.801 1.00 0.00 O ATOM 277 CB ILE A 17 -0.175 -2.770 -0.037 1.00 0.00 C ATOM 278 CG1 ILE A 17 1.329 -2.670 -0.314 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.965 -2.042 -1.116 1.00 0.00 C ATOM 280 CD1 ILE A 17 1.885 -1.286 -0.205 1.00 0.00 C ATOM 0 H ILE A 17 -0.724 -0.358 0.541 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.477 -2.787 1.654 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.438 -3.827 -0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.859 -3.318 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.528 -3.051 -1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.672 -2.417 -2.097 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.031 -2.214 -0.965 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.758 -0.973 -1.060 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.954 -1.306 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.385 -0.636 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.721 -0.907 0.804 1.00 0.00 H new ATOM 292 N THR A 18 1.319 -1.566 2.718 1.00 0.00 N ATOM 293 CA THR A 18 2.409 -1.724 3.666 1.00 0.00 C ATOM 294 C THR A 18 1.861 -1.929 5.071 1.00 0.00 C ATOM 295 O THR A 18 2.215 -2.886 5.748 1.00 0.00 O ATOM 296 CB THR A 18 3.340 -0.509 3.630 1.00 0.00 C ATOM 297 OG1 THR A 18 3.941 -0.375 2.355 1.00 0.00 O ATOM 298 CG2 THR A 18 4.453 -0.574 4.656 1.00 0.00 C ATOM 0 H THR A 18 1.200 -0.617 2.363 1.00 0.00 H new ATOM 0 HA THR A 18 2.985 -2.605 3.382 1.00 0.00 H new ATOM 0 HB THR A 18 2.705 0.346 3.860 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.282 -0.028 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.075 0.318 4.575 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.023 -0.627 5.656 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.063 -1.459 4.476 1.00 0.00 H new ATOM 306 N VAL A 19 0.985 -1.033 5.512 1.00 0.00 N ATOM 307 CA VAL A 19 0.409 -1.152 6.844 1.00 0.00 C ATOM 308 C VAL A 19 -0.291 -2.501 7.021 1.00 0.00 C ATOM 309 O VAL A 19 0.126 -3.332 7.833 1.00 0.00 O ATOM 310 CB VAL A 19 -0.591 -0.010 7.127 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.163 -0.124 8.534 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.074 1.344 6.926 1.00 0.00 C ATOM 0 H VAL A 19 0.663 -0.228 4.975 1.00 0.00 H new ATOM 0 HA VAL A 19 1.230 -1.082 7.557 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.416 -0.098 6.419 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.864 0.692 8.709 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.681 -1.077 8.640 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.353 -0.068 9.262 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.646 2.137 7.130 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.920 1.438 7.607 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.425 1.428 5.897 1.00 0.00 H new ATOM 322 N ILE A 20 -1.362 -2.704 6.259 1.00 0.00 N ATOM 323 CA ILE A 20 -2.147 -3.935 6.324 1.00 0.00 C ATOM 324 C ILE A 20 -1.280 -5.200 6.333 1.00 0.00 C ATOM 325 O ILE A 20 -1.429 -6.047 7.213 1.00 0.00 O ATOM 326 CB ILE A 20 -3.156 -4.011 5.155 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.975 -5.302 5.229 1.00 0.00 C ATOM 328 CG2 ILE A 20 -2.440 -3.907 3.818 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.768 -5.443 6.510 1.00 0.00 C ATOM 0 H ILE A 20 -1.710 -2.025 5.582 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.684 -3.897 7.272 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.840 -3.167 5.242 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.660 -5.337 4.382 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.303 -6.155 5.131 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.169 -3.963 3.010 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.909 -2.957 3.763 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.728 -4.727 3.722 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.324 -6.381 6.493 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.087 -5.440 7.361 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.465 -4.610 6.600 1.00 0.00 H new ATOM 341 N LEU A 21 -0.395 -5.339 5.350 1.00 0.00 N ATOM 342 CA LEU A 21 0.461 -6.522 5.256 1.00 0.00 C ATOM 343 C LEU A 21 1.313 -6.727 6.507 1.00 0.00 C ATOM 344 O LEU A 21 1.618 -7.858 6.878 1.00 0.00 O ATOM 345 CB LEU A 21 1.346 -6.440 4.014 1.00 0.00 C ATOM 346 CG LEU A 21 0.585 -6.485 2.689 1.00 0.00 C ATOM 347 CD1 LEU A 21 1.540 -6.326 1.517 1.00 0.00 C ATOM 348 CD2 LEU A 21 -0.191 -7.787 2.570 1.00 0.00 C ATOM 0 H LEU A 21 -0.251 -4.652 4.610 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.196 -7.388 5.173 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.924 -5.517 4.055 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.060 -7.264 4.037 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.122 -5.656 2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.979 -6.361 0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.056 -5.369 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.271 -7.134 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.728 -7.805 1.622 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.501 -8.628 2.611 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.903 -7.863 3.392 1.00 0.00 H new ATOM 360 N MET A 22 1.700 -5.650 7.165 1.00 0.00 N ATOM 361 CA MET A 22 2.509 -5.775 8.368 1.00 0.00 C ATOM 362 C MET A 22 1.734 -6.391 9.532 1.00 0.00 C ATOM 363 O MET A 22 2.067 -7.490 9.977 1.00 0.00 O ATOM 364 CB MET A 22 3.127 -4.432 8.757 1.00 0.00 C ATOM 365 CG MET A 22 4.443 -4.145 8.042 1.00 0.00 C ATOM 366 SD MET A 22 4.350 -4.352 6.253 1.00 0.00 S ATOM 367 CE MET A 22 6.031 -3.962 5.775 1.00 0.00 C ATOM 0 H MET A 22 1.473 -4.693 6.895 1.00 0.00 H new ATOM 0 HA MET A 22 3.320 -6.466 8.135 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.418 -3.635 8.533 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.295 -4.415 9.834 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.754 -3.125 8.266 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.214 -4.807 8.437 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.130 -4.047 4.693 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.270 -2.944 6.083 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.717 -4.658 6.258 1.00 0.00 H new ATOM 377 N TRP A 23 0.696 -5.715 10.022 1.00 0.00 N ATOM 378 CA TRP A 23 -0.064 -6.269 11.136 1.00 0.00 C ATOM 379 C TRP A 23 -0.859 -7.492 10.731 1.00 0.00 C ATOM 380 O TRP A 23 -1.442 -8.163 11.581 1.00 0.00 O ATOM 381 CB TRP A 23 -0.988 -5.270 11.828 1.00 0.00 C ATOM 382 CG TRP A 23 -1.781 -4.467 10.887 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.262 -3.594 10.027 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.195 -4.466 10.690 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.258 -2.997 9.290 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.463 -3.524 9.682 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.257 -5.160 11.268 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -4.755 -3.255 9.238 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.542 -4.897 10.828 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.781 -3.952 9.821 1.00 0.00 C ATOM 0 H TRP A 23 0.371 -4.812 9.677 1.00 0.00 H new ATOM 0 HA TRP A 23 0.699 -6.553 11.861 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.662 -5.809 12.493 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.391 -4.604 12.451 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.208 -3.384 9.923 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.124 -2.284 8.574 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.080 -5.889 12.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.941 -2.525 8.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.374 -5.428 11.267 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.795 -3.769 9.498 1.00 0.00 H new ATOM 401 N LEU A 24 -0.902 -7.780 9.436 1.00 0.00 N ATOM 402 CA LEU A 24 -1.653 -8.928 8.968 1.00 0.00 C ATOM 403 C LEU A 24 -0.778 -9.912 8.194 1.00 0.00 C ATOM 404 O LEU A 24 -0.642 -11.069 8.588 1.00 0.00 O ATOM 405 CB LEU A 24 -2.847 -8.473 8.116 1.00 0.00 C ATOM 406 CG LEU A 24 -3.791 -9.581 7.633 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.078 -10.544 6.695 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.375 -10.331 8.821 1.00 0.00 C ATOM 0 H LEU A 24 -0.434 -7.243 8.706 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.026 -9.456 9.846 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.428 -7.755 8.695 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.464 -7.944 7.243 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.603 -9.113 7.077 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.774 -11.318 6.370 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.709 -9.999 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.239 -11.006 7.216 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.043 -11.115 8.464 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.568 -10.779 9.401 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.933 -9.638 9.451 1.00 0.00 H new