USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 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 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.186) USER MOD Single : A 12 MET CE :methyl -138:sc= -0.0695 (180deg=-2.24!) USER MOD Single : A 14 SER OG : rot -56:sc= 0.326 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.18 USER MOD Single : A 31 MET CE :methyl 151:sc= -3.77! (180deg=-6.11!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc=-0.00359 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.39 K(o=-2.4,f=-3.7!) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 53 GLN : amide:sc= -0.0316 K(o=-0.032,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.082 7.131 2.903 1.00 0.00 N ATOM 118 CA ALA A 9 -6.960 6.286 3.290 1.00 0.00 C ATOM 119 C ALA A 9 -7.446 4.946 3.832 1.00 0.00 C ATOM 120 O ALA A 9 -8.564 4.839 4.336 1.00 0.00 O ATOM 121 CB ALA A 9 -6.096 6.993 4.324 1.00 0.00 C ATOM 0 HA ALA A 9 -6.358 6.094 2.402 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.262 6.349 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.712 7.922 3.903 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.694 7.215 5.208 1.00 0.00 H new ATOM 127 N ILE A 10 -6.600 3.926 3.726 1.00 0.00 N ATOM 128 CA ILE A 10 -6.947 2.595 4.207 1.00 0.00 C ATOM 129 C ILE A 10 -5.860 2.042 5.121 1.00 0.00 C ATOM 130 O ILE A 10 -4.920 1.395 4.660 1.00 0.00 O ATOM 131 CB ILE A 10 -7.161 1.612 3.039 1.00 0.00 C ATOM 132 CG1 ILE A 10 -8.056 2.241 1.968 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.761 0.309 3.547 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.368 2.411 0.630 1.00 0.00 C ATOM 0 H ILE A 10 -5.671 3.996 3.312 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.877 2.695 4.766 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.194 1.391 2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.942 1.620 1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.398 3.215 2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.906 -0.375 2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.086 -0.144 4.273 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.721 0.511 4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.061 2.862 -0.081 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.498 3.056 0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.050 1.437 0.258 1.00 0.00 H new ATOM 146 N LYS A 11 -5.995 2.300 6.417 1.00 0.00 N ATOM 147 CA LYS A 11 -5.021 1.827 7.395 1.00 0.00 C ATOM 148 C LYS A 11 -5.358 0.413 7.859 1.00 0.00 C ATOM 149 O LYS A 11 -6.132 0.225 8.797 1.00 0.00 O ATOM 150 CB LYS A 11 -4.970 2.772 8.596 1.00 0.00 C ATOM 151 CG LYS A 11 -6.340 3.137 9.146 1.00 0.00 C ATOM 152 CD LYS A 11 -6.261 3.574 10.598 1.00 0.00 C ATOM 153 CE LYS A 11 -7.522 4.305 11.031 1.00 0.00 C ATOM 154 NZ LYS A 11 -8.752 3.540 10.689 1.00 0.00 N ATOM 0 H LYS A 11 -6.768 2.833 6.815 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.042 1.809 6.915 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.383 2.307 9.388 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.449 3.685 8.307 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.771 3.939 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.008 2.280 9.059 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.109 2.702 11.234 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.397 4.224 10.737 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.490 4.479 12.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.558 5.283 10.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.575 3.983 11.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.886 3.541 9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.656 2.560 11.024 1.00 0.00 H new ATOM 168 N MET A 12 -4.771 -0.577 7.194 1.00 0.00 N ATOM 169 CA MET A 12 -5.009 -1.973 7.538 1.00 0.00 C ATOM 170 C MET A 12 -3.773 -2.592 8.188 1.00 0.00 C ATOM 171 O MET A 12 -3.710 -2.738 9.408 1.00 0.00 O ATOM 172 CB MET A 12 -5.405 -2.767 6.290 1.00 0.00 C ATOM 173 CG MET A 12 -6.808 -3.351 6.361 1.00 0.00 C ATOM 174 SD MET A 12 -8.038 -2.303 5.562 1.00 0.00 S ATOM 175 CE MET A 12 -8.368 -1.116 6.862 1.00 0.00 C ATOM 0 H MET A 12 -4.128 -0.438 6.415 1.00 0.00 H new ATOM 0 HA MET A 12 -5.828 -2.012 8.256 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.335 -2.117 5.418 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.690 -3.577 6.142 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.812 -4.334 5.890 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.084 -3.497 7.405 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.440 -0.924 6.916 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.022 -1.515 7.815 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.843 -0.185 6.646 1.00 0.00 H new ATOM 185 N ASP A 13 -2.793 -2.954 7.365 1.00 0.00 N ATOM 186 CA ASP A 13 -1.562 -3.556 7.864 1.00 0.00 C ATOM 187 C ASP A 13 -0.620 -2.495 8.426 1.00 0.00 C ATOM 188 O ASP A 13 -0.141 -2.613 9.555 1.00 0.00 O ATOM 189 CB ASP A 13 -0.860 -4.344 6.755 1.00 0.00 C ATOM 190 CG ASP A 13 -0.762 -3.565 5.458 1.00 0.00 C ATOM 191 OD1 ASP A 13 0.083 -2.649 5.378 1.00 0.00 O ATOM 192 OD2 ASP A 13 -1.529 -3.872 4.522 1.00 0.00 O ATOM 0 H ASP A 13 -2.828 -2.841 6.352 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.829 -4.240 8.669 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.142 -4.617 7.087 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.401 -5.273 6.576 1.00 0.00 H new ATOM 197 N SER A 14 -0.357 -1.461 7.633 1.00 0.00 N ATOM 198 CA SER A 14 0.529 -0.383 8.057 1.00 0.00 C ATOM 199 C SER A 14 0.484 0.783 7.074 1.00 0.00 C ATOM 200 O SER A 14 1.522 1.325 6.689 1.00 0.00 O ATOM 201 CB SER A 14 1.964 -0.899 8.193 1.00 0.00 C ATOM 202 OG SER A 14 2.799 0.070 8.803 1.00 0.00 O ATOM 0 H SER A 14 -0.744 -1.347 6.696 1.00 0.00 H new ATOM 0 HA SER A 14 0.185 -0.025 9.027 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.970 -1.814 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.357 -1.154 7.209 1.00 0.00 H new ATOM 0 HG SER A 14 2.762 0.904 8.289 1.00 0.00 H new ATOM 208 N PHE A 15 -0.724 1.167 6.673 1.00 0.00 N ATOM 209 CA PHE A 15 -0.903 2.272 5.738 1.00 0.00 C ATOM 210 C PHE A 15 -1.512 3.481 6.440 1.00 0.00 C ATOM 211 O PHE A 15 -2.471 3.352 7.200 1.00 0.00 O ATOM 212 CB PHE A 15 -1.797 1.844 4.573 1.00 0.00 C ATOM 213 CG PHE A 15 -1.384 0.548 3.938 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.052 0.294 3.650 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.329 -0.417 3.628 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.328 -0.898 3.064 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.953 -1.611 3.042 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.624 -1.852 2.760 1.00 0.00 C ATOM 0 H PHE A 15 -1.593 0.730 6.981 1.00 0.00 H new ATOM 0 HA PHE A 15 0.077 2.550 5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.823 1.753 4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.791 2.628 3.815 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.697 1.036 3.886 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.371 -0.234 3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.369 -1.084 2.844 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.699 -2.355 2.805 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.328 -2.785 2.302 1.00 0.00 H new ATOM 228 N ARG A 16 -0.947 4.657 6.184 1.00 0.00 N ATOM 229 CA ARG A 16 -1.437 5.887 6.795 1.00 0.00 C ATOM 230 C ARG A 16 -0.959 7.113 6.023 1.00 0.00 C ATOM 231 O ARG A 16 0.241 7.311 5.836 1.00 0.00 O ATOM 232 CB ARG A 16 -0.975 5.975 8.250 1.00 0.00 C ATOM 233 CG ARG A 16 0.511 5.705 8.435 1.00 0.00 C ATOM 234 CD ARG A 16 0.781 4.915 9.706 1.00 0.00 C ATOM 235 NE ARG A 16 1.246 5.770 10.795 1.00 0.00 N ATOM 236 CZ ARG A 16 1.480 5.336 12.030 1.00 0.00 C ATOM 237 NH1 ARG A 16 1.292 4.058 12.340 1.00 0.00 N ATOM 238 NH2 ARG A 16 1.902 6.181 12.962 1.00 0.00 N ATOM 0 H ARG A 16 -0.151 4.784 5.559 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.526 5.867 6.765 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.206 6.968 8.636 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.543 5.261 8.846 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.891 5.154 7.575 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.052 6.651 8.472 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.130 4.400 10.013 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.528 4.148 9.504 1.00 0.00 H new ATOM 0 HE ARG A 16 1.400 6.759 10.596 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.966 3.403 11.629 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.473 3.731 13.289 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.047 7.164 12.731 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.081 5.848 13.909 1.00 0.00 H new ATOM 252 N ASP A 17 -1.905 7.935 5.583 1.00 0.00 N ATOM 253 CA ASP A 17 -1.580 9.147 4.839 1.00 0.00 C ATOM 254 C ASP A 17 -1.039 10.222 5.778 1.00 0.00 C ATOM 255 O ASP A 17 -0.774 9.957 6.950 1.00 0.00 O ATOM 256 CB ASP A 17 -2.819 9.664 4.102 1.00 0.00 C ATOM 257 CG ASP A 17 -3.924 10.083 5.052 1.00 0.00 C ATOM 258 OD1 ASP A 17 -4.140 9.379 6.061 1.00 0.00 O ATOM 259 OD2 ASP A 17 -4.575 11.116 4.787 1.00 0.00 O ATOM 0 H ASP A 17 -2.903 7.785 5.728 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.809 8.907 4.106 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.539 10.513 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.192 8.887 3.435 1.00 0.00 H new ATOM 264 N VAL A 18 -0.878 11.436 5.260 1.00 0.00 N ATOM 265 CA VAL A 18 -0.372 12.544 6.060 1.00 0.00 C ATOM 266 C VAL A 18 -1.344 13.719 6.041 1.00 0.00 C ATOM 267 O VAL A 18 -2.003 13.972 5.033 1.00 0.00 O ATOM 268 CB VAL A 18 1.005 13.020 5.557 1.00 0.00 C ATOM 269 CG1 VAL A 18 1.575 14.087 6.481 1.00 0.00 C ATOM 270 CG2 VAL A 18 1.964 11.845 5.431 1.00 0.00 C ATOM 0 H VAL A 18 -1.090 11.676 4.292 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.267 12.177 7.081 1.00 0.00 H new ATOM 0 HB VAL A 18 0.876 13.461 4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.547 14.410 6.108 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.897 14.940 6.513 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.689 13.676 7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.931 12.201 5.075 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.088 11.371 6.405 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.561 11.121 4.723 1.00 0.00 H new ATOM 371 N LYS A 24 2.399 8.227 3.239 1.00 0.00 N ATOM 372 CA LYS A 24 3.257 7.084 2.948 1.00 0.00 C ATOM 373 C LYS A 24 2.486 5.780 3.124 1.00 0.00 C ATOM 374 O LYS A 24 1.589 5.689 3.962 1.00 0.00 O ATOM 375 CB LYS A 24 4.484 7.093 3.862 1.00 0.00 C ATOM 376 CG LYS A 24 5.429 8.256 3.599 1.00 0.00 C ATOM 377 CD LYS A 24 6.797 7.774 3.143 1.00 0.00 C ATOM 378 CE LYS A 24 7.773 8.930 2.988 1.00 0.00 C ATOM 379 NZ LYS A 24 8.700 9.032 4.148 1.00 0.00 N ATOM 0 HA LYS A 24 3.588 7.158 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.154 7.131 4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.028 6.157 3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.001 8.909 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.536 8.851 4.506 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.191 7.058 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.700 7.248 2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.350 8.798 2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.218 9.862 2.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.349 9.832 4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.151 9.183 5.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.248 8.152 4.233 1.00 0.00 H new ATOM 393 N TYR A 25 2.836 4.774 2.331 1.00 0.00 N ATOM 394 CA TYR A 25 2.164 3.482 2.407 1.00 0.00 C ATOM 395 C TYR A 25 3.116 2.341 2.061 1.00 0.00 C ATOM 396 O TYR A 25 3.552 2.204 0.918 1.00 0.00 O ATOM 397 CB TYR A 25 0.956 3.458 1.469 1.00 0.00 C ATOM 398 CG TYR A 25 0.134 4.727 1.508 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.730 4.987 2.565 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.223 5.666 0.488 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.482 6.146 2.603 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.525 6.827 0.521 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.376 7.062 1.579 1.00 0.00 C ATOM 404 OH TYR A 25 -2.122 8.218 1.614 1.00 0.00 O ATOM 0 H TYR A 25 3.577 4.827 1.632 1.00 0.00 H new ATOM 0 HA TYR A 25 1.825 3.341 3.433 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.302 3.290 0.449 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.319 2.614 1.732 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.815 4.272 3.370 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.888 5.485 -0.344 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.149 6.333 3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.443 7.548 -0.279 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.929 8.756 0.818 1.00 0.00 H new ATOM 414 N VAL A 26 3.428 1.522 3.060 1.00 0.00 N ATOM 415 CA VAL A 26 4.321 0.385 2.875 1.00 0.00 C ATOM 416 C VAL A 26 3.746 -0.860 3.545 1.00 0.00 C ATOM 417 O VAL A 26 3.350 -0.820 4.709 1.00 0.00 O ATOM 418 CB VAL A 26 5.723 0.674 3.447 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.637 1.003 4.930 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.660 -0.502 3.204 1.00 0.00 C ATOM 0 H VAL A 26 3.073 1.626 4.011 1.00 0.00 H new ATOM 0 HA VAL A 26 4.412 0.211 1.803 1.00 0.00 H new ATOM 0 HB VAL A 26 6.132 1.541 2.929 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.636 1.204 5.317 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.009 1.883 5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.204 0.158 5.466 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.643 -0.275 3.616 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.260 -1.392 3.689 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.748 -0.681 2.133 1.00 0.00 H new ATOM 430 N ALA A 27 3.690 -1.960 2.800 1.00 0.00 N ATOM 431 CA ALA A 27 3.148 -3.208 3.328 1.00 0.00 C ATOM 432 C ALA A 27 4.221 -4.284 3.450 1.00 0.00 C ATOM 433 O ALA A 27 5.204 -4.286 2.709 1.00 0.00 O ATOM 434 CB ALA A 27 2.010 -3.699 2.444 1.00 0.00 C ATOM 0 H ALA A 27 4.012 -2.013 1.833 1.00 0.00 H new ATOM 0 HA ALA A 27 2.767 -3.007 4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.613 -4.631 2.847 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.220 -2.949 2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.382 -3.870 1.434 1.00 0.00 H new ATOM 440 N PHE A 28 4.018 -5.201 4.392 1.00 0.00 N ATOM 441 CA PHE A 28 4.955 -6.295 4.620 1.00 0.00 C ATOM 442 C PHE A 28 4.205 -7.614 4.777 1.00 0.00 C ATOM 443 O PHE A 28 3.289 -7.723 5.591 1.00 0.00 O ATOM 444 CB PHE A 28 5.801 -6.028 5.868 1.00 0.00 C ATOM 445 CG PHE A 28 6.214 -4.592 6.024 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.389 -4.130 5.456 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.425 -3.706 6.740 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.772 -2.810 5.599 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.802 -2.385 6.887 1.00 0.00 C ATOM 450 CZ PHE A 28 6.977 -1.936 6.316 1.00 0.00 C ATOM 0 H PHE A 28 3.208 -5.207 5.012 1.00 0.00 H new ATOM 0 HA PHE A 28 5.615 -6.363 3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.237 -6.332 6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.694 -6.651 5.830 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.014 -4.809 4.895 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.505 -4.052 7.188 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.691 -2.462 5.151 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.179 -1.704 7.448 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.274 -0.904 6.430 1.00 0.00 H new ATOM 460 N VAL A 29 4.595 -8.613 3.992 1.00 0.00 N ATOM 461 CA VAL A 29 3.950 -9.920 4.049 1.00 0.00 C ATOM 462 C VAL A 29 4.973 -11.046 3.961 1.00 0.00 C ATOM 463 O VAL A 29 5.657 -11.199 2.949 1.00 0.00 O ATOM 464 CB VAL A 29 2.918 -10.091 2.919 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.614 -9.391 3.274 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.469 -9.568 1.603 1.00 0.00 C ATOM 0 H VAL A 29 5.351 -8.543 3.311 1.00 0.00 H new ATOM 0 HA VAL A 29 3.437 -9.973 5.009 1.00 0.00 H new ATOM 0 HB VAL A 29 2.713 -11.155 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.898 -9.523 2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.208 -9.820 4.190 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.801 -8.328 3.423 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.723 -9.699 0.819 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.708 -8.509 1.704 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.372 -10.120 1.341 1.00 0.00 H new ATOM 476 N LEU A 30 5.070 -11.833 5.026 1.00 0.00 N ATOM 477 CA LEU A 30 6.008 -12.949 5.071 1.00 0.00 C ATOM 478 C LEU A 30 5.268 -14.279 5.166 1.00 0.00 C ATOM 479 O LEU A 30 4.379 -14.448 6.001 1.00 0.00 O ATOM 480 CB LEU A 30 6.961 -12.794 6.259 1.00 0.00 C ATOM 481 CG LEU A 30 8.189 -11.923 5.994 1.00 0.00 C ATOM 482 CD1 LEU A 30 7.806 -10.452 5.972 1.00 0.00 C ATOM 483 CD2 LEU A 30 9.259 -12.181 7.046 1.00 0.00 C ATOM 0 H LEU A 30 4.510 -11.719 5.871 1.00 0.00 H new ATOM 0 HA LEU A 30 6.587 -12.942 4.147 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.407 -12.370 7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.296 -13.784 6.568 1.00 0.00 H new ATOM 0 HG LEU A 30 8.594 -12.186 5.017 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.693 -9.848 5.782 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.073 -10.279 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.377 -10.173 6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.127 -11.553 6.844 1.00 0.00 H new ATOM 0 HD22 LEU A 30 8.863 -11.945 8.034 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.554 -13.230 7.015 1.00 0.00 H new ATOM 495 N MET A 31 5.640 -15.219 4.305 1.00 0.00 N ATOM 496 CA MET A 31 5.012 -16.535 4.290 1.00 0.00 C ATOM 497 C MET A 31 5.997 -17.613 4.734 1.00 0.00 C ATOM 498 O MET A 31 7.053 -17.311 5.289 1.00 0.00 O ATOM 499 CB MET A 31 4.483 -16.854 2.890 1.00 0.00 C ATOM 500 CG MET A 31 3.743 -15.695 2.242 1.00 0.00 C ATOM 501 SD MET A 31 3.512 -15.924 0.468 1.00 0.00 S ATOM 502 CE MET A 31 2.098 -14.867 0.170 1.00 0.00 C ATOM 0 H MET A 31 6.374 -15.094 3.608 1.00 0.00 H new ATOM 0 HA MET A 31 4.178 -16.521 4.991 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.318 -17.143 2.252 1.00 0.00 H new ATOM 0 HB3 MET A 31 3.815 -17.713 2.950 1.00 0.00 H new ATOM 0 HG2 MET A 31 2.770 -15.578 2.719 1.00 0.00 H new ATOM 0 HG3 MET A 31 4.297 -14.772 2.416 1.00 0.00 H new ATOM 0 HE1 MET A 31 2.136 -14.488 -0.851 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.181 -15.438 0.311 1.00 0.00 H new ATOM 0 HE3 MET A 31 2.115 -14.030 0.869 1.00 0.00 H new ATOM 512 N GLY A 32 5.644 -18.871 4.487 1.00 0.00 N ATOM 513 CA GLY A 32 6.509 -19.973 4.868 1.00 0.00 C ATOM 514 C GLY A 32 7.412 -20.421 3.735 1.00 0.00 C ATOM 515 O GLY A 32 7.808 -21.585 3.671 1.00 0.00 O ATOM 0 H GLY A 32 4.775 -19.147 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.121 -19.673 5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.898 -20.814 5.195 1.00 0.00 H new ATOM 519 N GLU A 33 7.738 -19.495 2.839 1.00 0.00 N ATOM 520 CA GLU A 33 8.599 -19.800 1.702 1.00 0.00 C ATOM 521 C GLU A 33 9.170 -18.521 1.099 1.00 0.00 C ATOM 522 O GLU A 33 10.387 -18.348 1.022 1.00 0.00 O ATOM 523 CB GLU A 33 7.820 -20.576 0.641 1.00 0.00 C ATOM 524 CG GLU A 33 8.703 -21.420 -0.266 1.00 0.00 C ATOM 525 CD GLU A 33 7.958 -21.950 -1.476 1.00 0.00 C ATOM 526 OE1 GLU A 33 6.907 -21.373 -1.825 1.00 0.00 O ATOM 527 OE2 GLU A 33 8.426 -22.942 -2.073 1.00 0.00 O ATOM 0 H GLU A 33 7.419 -18.527 2.878 1.00 0.00 H new ATOM 0 HA GLU A 33 9.426 -20.415 2.056 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.096 -21.224 1.135 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.254 -19.872 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.551 -20.822 -0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 33 9.107 -22.257 0.303 1.00 0.00 H new ATOM 534 N SER A 34 8.283 -17.628 0.672 1.00 0.00 N ATOM 535 CA SER A 34 8.698 -16.363 0.075 1.00 0.00 C ATOM 536 C SER A 34 7.954 -15.193 0.713 1.00 0.00 C ATOM 537 O SER A 34 6.949 -15.382 1.397 1.00 0.00 O ATOM 538 CB SER A 34 8.447 -16.381 -1.434 1.00 0.00 C ATOM 539 OG SER A 34 9.389 -17.207 -2.097 1.00 0.00 O ATOM 0 H SER A 34 7.273 -17.757 0.728 1.00 0.00 H new ATOM 0 HA SER A 34 9.765 -16.235 0.257 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.438 -16.742 -1.634 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.507 -15.367 -1.828 1.00 0.00 H new ATOM 0 HG SER A 34 9.207 -17.203 -3.060 1.00 0.00 H new ATOM 545 N PHE A 35 8.456 -13.983 0.485 1.00 0.00 N ATOM 546 CA PHE A 35 7.838 -12.784 1.038 1.00 0.00 C ATOM 547 C PHE A 35 8.119 -11.569 0.160 1.00 0.00 C ATOM 548 O PHE A 35 9.203 -11.440 -0.410 1.00 0.00 O ATOM 549 CB PHE A 35 8.348 -12.531 2.459 1.00 0.00 C ATOM 550 CG PHE A 35 9.815 -12.220 2.526 1.00 0.00 C ATOM 551 CD1 PHE A 35 10.292 -10.976 2.143 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.718 -13.172 2.972 1.00 0.00 C ATOM 553 CE1 PHE A 35 11.642 -10.688 2.203 1.00 0.00 C ATOM 554 CE2 PHE A 35 12.069 -12.889 3.036 1.00 0.00 C ATOM 555 CZ PHE A 35 12.532 -11.645 2.651 1.00 0.00 C ATOM 0 H PHE A 35 9.288 -13.808 -0.078 1.00 0.00 H new ATOM 0 HA PHE A 35 6.760 -12.944 1.069 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.789 -11.702 2.894 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.143 -13.409 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.601 -10.223 1.794 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.362 -14.146 3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.001 -9.716 1.900 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.762 -13.639 3.387 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.587 -11.421 2.700 1.00 0.00 H new ATOM 565 N LEU A 36 7.137 -10.680 0.059 1.00 0.00 N ATOM 566 CA LEU A 36 7.277 -9.473 -0.746 1.00 0.00 C ATOM 567 C LEU A 36 7.343 -8.235 0.145 1.00 0.00 C ATOM 568 O LEU A 36 6.682 -8.169 1.182 1.00 0.00 O ATOM 569 CB LEU A 36 6.109 -9.350 -1.727 1.00 0.00 C ATOM 570 CG LEU A 36 6.388 -9.879 -3.135 1.00 0.00 C ATOM 571 CD1 LEU A 36 7.416 -9.008 -3.838 1.00 0.00 C ATOM 572 CD2 LEU A 36 6.862 -11.324 -3.076 1.00 0.00 C ATOM 0 H LEU A 36 6.235 -10.773 0.525 1.00 0.00 H new ATOM 0 HA LEU A 36 8.207 -9.545 -1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.252 -9.885 -1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.824 -8.300 -1.799 1.00 0.00 H new ATOM 0 HG LEU A 36 5.461 -9.844 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.602 -9.400 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.039 -7.988 -3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.346 -9.011 -3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.056 -11.685 -4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.778 -11.383 -2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.092 -11.941 -2.612 1.00 0.00 H new ATOM 584 N ARG A 37 8.146 -7.258 -0.264 1.00 0.00 N ATOM 585 CA ARG A 37 8.298 -6.026 0.501 1.00 0.00 C ATOM 586 C ARG A 37 8.332 -4.811 -0.420 1.00 0.00 C ATOM 587 O ARG A 37 9.334 -4.554 -1.089 1.00 0.00 O ATOM 588 CB ARG A 37 9.575 -6.079 1.342 1.00 0.00 C ATOM 589 CG ARG A 37 9.797 -4.838 2.193 1.00 0.00 C ATOM 590 CD ARG A 37 11.279 -4.547 2.381 1.00 0.00 C ATOM 591 NE ARG A 37 11.625 -3.187 1.976 1.00 0.00 N ATOM 592 CZ ARG A 37 11.812 -2.813 0.712 1.00 0.00 C ATOM 593 NH1 ARG A 37 11.685 -3.694 -0.272 1.00 0.00 N ATOM 594 NH2 ARG A 37 12.126 -1.557 0.431 1.00 0.00 N ATOM 0 H ARG A 37 8.700 -7.295 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 37 7.437 -5.931 1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.535 -6.953 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.431 -6.213 0.680 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.314 -3.982 1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.326 -4.974 3.166 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.547 -4.693 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 37 11.865 -5.259 1.799 1.00 0.00 H new ATOM 0 HE ARG A 37 11.730 -2.482 2.705 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.443 -4.662 -0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.829 -3.403 -1.239 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.225 -0.875 1.183 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.269 -1.272 -0.538 1.00 0.00 H new ATOM 608 N SER A 38 7.234 -4.064 -0.446 1.00 0.00 N ATOM 609 CA SER A 38 7.141 -2.872 -1.282 1.00 0.00 C ATOM 610 C SER A 38 7.438 -1.616 -0.465 1.00 0.00 C ATOM 611 O SER A 38 6.944 -1.465 0.653 1.00 0.00 O ATOM 612 CB SER A 38 5.749 -2.770 -1.910 1.00 0.00 C ATOM 613 OG SER A 38 5.777 -1.974 -3.082 1.00 0.00 O ATOM 0 H SER A 38 6.396 -4.262 0.101 1.00 0.00 H new ATOM 0 HA SER A 38 7.883 -2.954 -2.076 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.382 -3.767 -2.152 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.052 -2.340 -1.191 1.00 0.00 H new ATOM 0 HG SER A 38 4.877 -1.925 -3.466 1.00 0.00 H new ATOM 619 N PRO A 39 8.251 -0.693 -1.010 1.00 0.00 N ATOM 620 CA PRO A 39 8.608 0.551 -0.318 1.00 0.00 C ATOM 621 C PRO A 39 7.408 1.470 -0.121 1.00 0.00 C ATOM 622 O PRO A 39 6.363 1.286 -0.745 1.00 0.00 O ATOM 623 CB PRO A 39 9.632 1.203 -1.252 1.00 0.00 C ATOM 624 CG PRO A 39 9.357 0.617 -2.592 1.00 0.00 C ATOM 625 CD PRO A 39 8.885 -0.787 -2.338 1.00 0.00 C ATOM 0 HA PRO A 39 8.989 0.360 0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.521 2.287 -1.265 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.652 0.991 -0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 39 8.600 1.194 -3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.254 0.622 -3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.179 -1.118 -3.099 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.712 -1.497 -2.340 1.00 0.00 H new ATOM 633 N ALA A 40 7.567 2.463 0.749 1.00 0.00 N ATOM 634 CA ALA A 40 6.497 3.414 1.028 1.00 0.00 C ATOM 635 C ALA A 40 6.068 4.142 -0.241 1.00 0.00 C ATOM 636 O ALA A 40 6.860 4.857 -0.856 1.00 0.00 O ATOM 637 CB ALA A 40 6.943 4.411 2.087 1.00 0.00 C ATOM 0 H ALA A 40 8.426 2.630 1.273 1.00 0.00 H new ATOM 0 HA ALA A 40 5.638 2.860 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.136 5.116 2.286 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.195 3.879 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.818 4.954 1.730 1.00 0.00 H new ATOM 643 N PHE A 41 4.811 3.953 -0.629 1.00 0.00 N ATOM 644 CA PHE A 41 4.279 4.591 -1.828 1.00 0.00 C ATOM 645 C PHE A 41 3.593 5.911 -1.484 1.00 0.00 C ATOM 646 O PHE A 41 3.693 6.400 -0.360 1.00 0.00 O ATOM 647 CB PHE A 41 3.295 3.656 -2.534 1.00 0.00 C ATOM 648 CG PHE A 41 3.771 3.195 -3.882 1.00 0.00 C ATOM 649 CD1 PHE A 41 4.148 4.115 -4.849 1.00 0.00 C ATOM 650 CD2 PHE A 41 3.842 1.845 -4.183 1.00 0.00 C ATOM 651 CE1 PHE A 41 4.586 3.694 -6.090 1.00 0.00 C ATOM 652 CE2 PHE A 41 4.279 1.419 -5.423 1.00 0.00 C ATOM 653 CZ PHE A 41 4.651 2.346 -6.377 1.00 0.00 C ATOM 0 H PHE A 41 4.143 3.364 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 41 5.112 4.802 -2.499 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.116 2.785 -1.903 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.339 4.167 -2.650 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.099 5.171 -4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.552 1.117 -3.440 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.877 4.420 -6.835 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.330 0.363 -5.646 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.993 2.016 -7.347 1.00 0.00 H new ATOM 663 N THR A 42 2.897 6.481 -2.464 1.00 0.00 N ATOM 664 CA THR A 42 2.195 7.744 -2.266 1.00 0.00 C ATOM 665 C THR A 42 0.693 7.590 -2.498 1.00 0.00 C ATOM 666 O THR A 42 -0.016 8.577 -2.698 1.00 0.00 O ATOM 667 CB THR A 42 2.735 8.839 -3.204 1.00 0.00 C ATOM 668 OG1 THR A 42 4.092 8.552 -3.563 1.00 0.00 O ATOM 669 CG2 THR A 42 2.659 10.206 -2.542 1.00 0.00 C ATOM 0 H THR A 42 2.805 6.089 -3.401 1.00 0.00 H new ATOM 0 HA THR A 42 2.369 8.039 -1.231 1.00 0.00 H new ATOM 0 HB THR A 42 2.117 8.853 -4.102 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.427 9.252 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.046 10.963 -3.224 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.622 10.435 -2.297 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.255 10.202 -1.629 1.00 0.00 H new ATOM 677 N VAL A 43 0.212 6.350 -2.466 1.00 0.00 N ATOM 678 CA VAL A 43 -1.205 6.076 -2.671 1.00 0.00 C ATOM 679 C VAL A 43 -1.697 4.991 -1.713 1.00 0.00 C ATOM 680 O VAL A 43 -1.125 3.903 -1.654 1.00 0.00 O ATOM 681 CB VAL A 43 -1.488 5.639 -4.122 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.744 4.353 -4.451 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.984 5.471 -4.349 1.00 0.00 C ATOM 0 H VAL A 43 0.783 5.521 -2.300 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.742 7.003 -2.471 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.128 6.420 -4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.957 4.062 -5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.328 4.513 -4.334 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.069 3.562 -3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.163 5.162 -5.379 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.372 4.712 -3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.489 6.418 -4.161 1.00 0.00 H new ATOM 693 N PRO A 44 -2.767 5.271 -0.945 1.00 0.00 N ATOM 694 CA PRO A 44 -3.324 4.309 0.009 1.00 0.00 C ATOM 695 C PRO A 44 -4.098 3.189 -0.678 1.00 0.00 C ATOM 696 O PRO A 44 -4.234 2.092 -0.136 1.00 0.00 O ATOM 697 CB PRO A 44 -4.262 5.165 0.860 1.00 0.00 C ATOM 698 CG PRO A 44 -4.692 6.263 -0.050 1.00 0.00 C ATOM 699 CD PRO A 44 -3.515 6.545 -0.945 1.00 0.00 C ATOM 0 HA PRO A 44 -2.546 3.803 0.581 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.115 4.587 1.215 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.753 5.556 1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.564 5.967 -0.634 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.973 7.151 0.516 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.833 6.824 -1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.908 7.366 -0.563 1.00 0.00 H new ATOM 707 N GLU A 45 -4.607 3.472 -1.873 1.00 0.00 N ATOM 708 CA GLU A 45 -5.369 2.488 -2.632 1.00 0.00 C ATOM 709 C GLU A 45 -4.494 1.302 -3.025 1.00 0.00 C ATOM 710 O GLU A 45 -4.769 0.163 -2.646 1.00 0.00 O ATOM 711 CB GLU A 45 -5.967 3.132 -3.886 1.00 0.00 C ATOM 712 CG GLU A 45 -6.839 4.342 -3.592 1.00 0.00 C ATOM 713 CD GLU A 45 -6.607 5.479 -4.568 1.00 0.00 C ATOM 714 OE1 GLU A 45 -6.725 5.245 -5.790 1.00 0.00 O ATOM 715 OE2 GLU A 45 -6.305 6.601 -4.111 1.00 0.00 O ATOM 0 H GLU A 45 -4.505 4.375 -2.336 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.176 2.124 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.158 3.431 -4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.560 2.388 -4.419 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.888 4.047 -3.627 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.640 4.691 -2.579 1.00 0.00 H new ATOM 722 N SER A 46 -3.441 1.576 -3.788 1.00 0.00 N ATOM 723 CA SER A 46 -2.526 0.530 -4.234 1.00 0.00 C ATOM 724 C SER A 46 -1.921 -0.215 -3.047 1.00 0.00 C ATOM 725 O SER A 46 -1.519 -1.372 -3.169 1.00 0.00 O ATOM 726 CB SER A 46 -1.411 1.131 -5.092 1.00 0.00 C ATOM 727 OG SER A 46 -0.712 0.123 -5.800 1.00 0.00 O ATOM 0 H SER A 46 -3.200 2.513 -4.111 1.00 0.00 H new ATOM 0 HA SER A 46 -3.096 -0.181 -4.832 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.836 1.846 -5.796 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.717 1.682 -4.458 1.00 0.00 H new ATOM 0 HG SER A 46 -0.006 0.533 -6.342 1.00 0.00 H new ATOM 733 N ALA A 47 -1.857 0.454 -1.899 1.00 0.00 N ATOM 734 CA ALA A 47 -1.299 -0.148 -0.693 1.00 0.00 C ATOM 735 C ALA A 47 -2.028 -1.438 -0.333 1.00 0.00 C ATOM 736 O ALA A 47 -1.431 -2.514 -0.310 1.00 0.00 O ATOM 737 CB ALA A 47 -1.363 0.838 0.464 1.00 0.00 C ATOM 0 H ALA A 47 -2.185 1.413 -1.779 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.256 -0.396 -0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.944 0.377 1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.790 1.731 0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.401 1.113 0.650 1.00 0.00 H new ATOM 743 N GLN A 48 -3.321 -1.321 -0.052 1.00 0.00 N ATOM 744 CA GLN A 48 -4.132 -2.478 0.309 1.00 0.00 C ATOM 745 C GLN A 48 -4.163 -3.498 -0.825 1.00 0.00 C ATOM 746 O GLN A 48 -4.301 -4.698 -0.589 1.00 0.00 O ATOM 747 CB GLN A 48 -5.556 -2.038 0.655 1.00 0.00 C ATOM 748 CG GLN A 48 -6.303 -3.028 1.533 1.00 0.00 C ATOM 749 CD GLN A 48 -6.744 -4.264 0.773 1.00 0.00 C ATOM 750 OE1 GLN A 48 -6.449 -5.390 1.174 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.454 -4.060 -0.330 1.00 0.00 N ATOM 0 H GLN A 48 -3.830 -0.437 -0.067 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.681 -2.949 1.182 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.516 -1.074 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.116 -1.890 -0.268 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.663 -3.326 2.364 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.177 -2.539 1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.676 -3.109 -0.625 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.778 -4.854 -0.882 1.00 0.00 H new ATOM 760 N ARG A 49 -4.032 -3.015 -2.056 1.00 0.00 N ATOM 761 CA ARG A 49 -4.046 -3.885 -3.226 1.00 0.00 C ATOM 762 C ARG A 49 -2.783 -4.739 -3.287 1.00 0.00 C ATOM 763 O ARG A 49 -2.820 -5.891 -3.721 1.00 0.00 O ATOM 764 CB ARG A 49 -4.175 -3.056 -4.505 1.00 0.00 C ATOM 765 CG ARG A 49 -4.299 -3.897 -5.766 1.00 0.00 C ATOM 766 CD ARG A 49 -5.347 -3.335 -6.712 1.00 0.00 C ATOM 767 NE ARG A 49 -6.700 -3.730 -6.324 1.00 0.00 N ATOM 768 CZ ARG A 49 -7.760 -3.628 -7.123 1.00 0.00 C ATOM 769 NH1 ARG A 49 -7.629 -3.145 -8.352 1.00 0.00 N ATOM 770 NH2 ARG A 49 -8.954 -4.011 -6.691 1.00 0.00 N ATOM 0 H ARG A 49 -3.915 -2.024 -2.269 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.908 -4.547 -3.142 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.049 -2.409 -4.422 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.305 -2.406 -4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.335 -3.938 -6.273 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.562 -4.920 -5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.277 -2.247 -6.727 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.144 -3.681 -7.725 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.840 -4.106 -5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.713 -2.850 -8.689 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.445 -3.069 -8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.060 -4.383 -5.747 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.767 -3.933 -7.302 1.00 0.00 H new ATOM 784 N TRP A 50 -1.666 -4.166 -2.851 1.00 0.00 N ATOM 785 CA TRP A 50 -0.391 -4.875 -2.858 1.00 0.00 C ATOM 786 C TRP A 50 -0.382 -5.994 -1.820 1.00 0.00 C ATOM 787 O TRP A 50 -0.138 -7.155 -2.147 1.00 0.00 O ATOM 788 CB TRP A 50 0.758 -3.903 -2.585 1.00 0.00 C ATOM 789 CG TRP A 50 2.110 -4.499 -2.827 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.847 -5.243 -1.950 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.889 -4.402 -4.024 1.00 0.00 C ATOM 792 NE1 TRP A 50 4.035 -5.614 -2.529 1.00 0.00 N ATOM 793 CE2 TRP A 50 4.085 -5.111 -3.803 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.691 -3.787 -5.264 1.00 0.00 C ATOM 795 CZ2 TRP A 50 5.077 -5.220 -4.774 1.00 0.00 C ATOM 796 CZ3 TRP A 50 3.677 -3.896 -6.226 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.857 -4.608 -5.977 1.00 0.00 C ATOM 0 H TRP A 50 -1.617 -3.214 -2.489 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.257 -5.319 -3.845 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.638 -3.023 -3.217 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.699 -3.563 -1.551 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.540 -5.502 -0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.762 -6.173 -2.083 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.784 -3.237 -5.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.988 -5.768 -4.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.535 -3.424 -7.187 1.00 0.00 H new ATOM 0 HH2 TRP A 50 5.608 -4.675 -6.750 1.00 0.00 H new ATOM 808 N ALA A 51 -0.646 -5.634 -0.568 1.00 0.00 N ATOM 809 CA ALA A 51 -0.667 -6.606 0.519 1.00 0.00 C ATOM 810 C ALA A 51 -1.690 -7.706 0.258 1.00 0.00 C ATOM 811 O ALA A 51 -1.418 -8.886 0.485 1.00 0.00 O ATOM 812 CB ALA A 51 -0.961 -5.911 1.840 1.00 0.00 C ATOM 0 H ALA A 51 -0.848 -4.676 -0.281 1.00 0.00 H new ATOM 0 HA ALA A 51 0.317 -7.071 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.974 -6.647 2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.188 -5.169 2.040 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.932 -5.418 1.784 1.00 0.00 H new ATOM 818 N ASN A 52 -2.868 -7.314 -0.216 1.00 0.00 N ATOM 819 CA ASN A 52 -3.932 -8.270 -0.505 1.00 0.00 C ATOM 820 C ASN A 52 -3.518 -9.233 -1.613 1.00 0.00 C ATOM 821 O ASN A 52 -3.800 -10.428 -1.545 1.00 0.00 O ATOM 822 CB ASN A 52 -5.212 -7.535 -0.904 1.00 0.00 C ATOM 823 CG ASN A 52 -6.450 -8.393 -0.727 1.00 0.00 C ATOM 824 OD1 ASN A 52 -6.758 -8.836 0.379 1.00 0.00 O ATOM 825 ND2 ASN A 52 -7.165 -8.633 -1.819 1.00 0.00 N ATOM 0 H ASN A 52 -3.110 -6.342 -0.408 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.119 -8.848 0.400 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.311 -6.631 -0.303 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.137 -7.220 -1.945 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.007 -9.205 -1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -6.872 -8.245 -2.716 1.00 0.00 H new ATOM 832 N GLN A 53 -2.849 -8.704 -2.634 1.00 0.00 N ATOM 833 CA GLN A 53 -2.399 -9.516 -3.759 1.00 0.00 C ATOM 834 C GLN A 53 -1.541 -10.685 -3.282 1.00 0.00 C ATOM 835 O GLN A 53 -1.716 -11.819 -3.729 1.00 0.00 O ATOM 836 CB GLN A 53 -1.605 -8.658 -4.747 1.00 0.00 C ATOM 837 CG GLN A 53 -1.507 -9.264 -6.138 1.00 0.00 C ATOM 838 CD GLN A 53 -2.809 -9.168 -6.908 1.00 0.00 C ATOM 839 OE1 GLN A 53 -3.749 -8.498 -6.480 1.00 0.00 O ATOM 840 NE2 GLN A 53 -2.872 -9.840 -8.052 1.00 0.00 N ATOM 0 H GLN A 53 -2.607 -7.716 -2.705 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.280 -9.917 -4.259 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.072 -7.676 -4.820 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.600 -8.504 -4.355 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.720 -8.757 -6.697 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.215 -10.311 -6.055 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.069 -10.383 -8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.723 -9.813 -8.613 1.00 0.00 H new ATOM 849 N ILE A 54 -0.614 -10.400 -2.375 1.00 0.00 N ATOM 850 CA ILE A 54 0.270 -11.418 -1.838 1.00 0.00 C ATOM 851 C ILE A 54 -0.463 -12.320 -0.849 1.00 0.00 C ATOM 852 O ILE A 54 -0.313 -13.541 -0.878 1.00 0.00 O ATOM 853 CB ILE A 54 1.476 -10.772 -1.135 1.00 0.00 C ATOM 854 CG1 ILE A 54 2.130 -9.731 -2.044 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.477 -11.835 -0.732 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.723 -10.317 -3.307 1.00 0.00 C ATOM 0 H ILE A 54 -0.458 -9.466 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 54 0.618 -12.022 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 54 1.127 -10.267 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.388 -8.980 -2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.915 -9.217 -1.488 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.326 -11.366 -0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 54 2.003 -12.541 -0.050 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.823 -12.364 -1.620 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.169 -9.521 -3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.489 -11.047 -3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.938 -10.806 -3.884 1.00 0.00 H new ATOM 868 N ARG A 55 -1.251 -11.707 0.029 1.00 0.00 N ATOM 869 CA ARG A 55 -2.004 -12.451 1.032 1.00 0.00 C ATOM 870 C ARG A 55 -2.942 -13.462 0.380 1.00 0.00 C ATOM 871 O ARG A 55 -2.996 -14.623 0.786 1.00 0.00 O ATOM 872 CB ARG A 55 -2.802 -11.488 1.916 1.00 0.00 C ATOM 873 CG ARG A 55 -2.231 -11.335 3.316 1.00 0.00 C ATOM 874 CD ARG A 55 -2.416 -12.601 4.137 1.00 0.00 C ATOM 875 NE ARG A 55 -1.173 -13.356 4.267 1.00 0.00 N ATOM 876 CZ ARG A 55 -0.204 -13.047 5.127 1.00 0.00 C ATOM 877 NH1 ARG A 55 -0.331 -12.000 5.933 1.00 0.00 N ATOM 878 NH2 ARG A 55 0.895 -13.787 5.181 1.00 0.00 N ATOM 0 H ARG A 55 -1.384 -10.696 0.066 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.292 -12.998 1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.834 -10.510 1.437 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.830 -11.842 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.170 -11.094 3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.718 -10.500 3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -2.786 -12.339 5.128 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.174 -13.229 3.669 1.00 0.00 H new ATOM 0 HE ARG A 55 -1.039 -14.168 3.664 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -1.174 -11.427 5.896 1.00 0.00 H new ATOM 0 HH12 ARG A 55 0.414 -11.768 6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.998 -14.593 4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.637 -13.551 5.839 1.00 0.00 H new