USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= -0.552 (180deg=-0.559) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.895 -18.465 -11.844 1.00 0.00 N ATOM 125 CA GLY A 9 -0.376 -18.399 -13.205 1.00 0.00 C ATOM 126 C GLY A 9 1.029 -17.804 -13.217 1.00 0.00 C ATOM 127 O GLY A 9 1.828 -18.094 -14.109 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.357 -19.398 -13.641 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.038 -17.793 -13.823 1.00 0.00 H new ATOM 131 N LEU A 10 1.325 -16.966 -12.223 1.00 0.00 N ATOM 132 CA LEU A 10 2.632 -16.336 -12.139 1.00 0.00 C ATOM 133 C LEU A 10 3.727 -17.382 -11.969 1.00 0.00 C ATOM 134 O LEU A 10 4.801 -17.265 -12.556 1.00 0.00 O ATOM 135 CB LEU A 10 2.666 -15.351 -10.967 1.00 0.00 C ATOM 136 CG LEU A 10 4.034 -14.612 -10.920 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.828 -13.158 -10.483 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.982 -15.291 -9.918 1.00 0.00 C ATOM 0 H LEU A 10 0.681 -16.713 -11.474 1.00 0.00 H new ATOM 0 HA LEU A 10 2.812 -15.795 -13.068 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.858 -14.627 -11.068 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.501 -15.884 -10.031 1.00 0.00 H new ATOM 0 HG LEU A 10 4.471 -14.648 -11.918 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.791 -12.647 -10.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.172 -12.654 -11.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.374 -13.137 -9.492 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.933 -14.759 -9.900 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.536 -15.271 -8.924 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.150 -16.325 -10.219 1.00 0.00 H new ATOM 150 N ILE A 11 3.454 -18.396 -11.155 1.00 0.00 N ATOM 151 CA ILE A 11 4.432 -19.448 -10.899 1.00 0.00 C ATOM 152 C ILE A 11 4.802 -20.169 -12.189 1.00 0.00 C ATOM 153 O ILE A 11 5.975 -20.399 -12.440 1.00 0.00 O ATOM 154 CB ILE A 11 3.852 -20.444 -9.867 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.995 -19.870 -8.450 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.590 -21.787 -9.937 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.464 -18.438 -8.407 1.00 0.00 C ATOM 0 H ILE A 11 2.568 -18.512 -10.663 1.00 0.00 H new ATOM 0 HA ILE A 11 5.340 -19.000 -10.497 1.00 0.00 H new ATOM 0 HB ILE A 11 2.799 -20.602 -10.100 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.447 -20.491 -7.741 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.042 -19.887 -8.146 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.167 -22.473 -9.203 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.481 -22.211 -10.935 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.647 -21.633 -9.722 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.570 -18.041 -7.398 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.031 -17.819 -9.102 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.412 -18.432 -8.691 1.00 0.00 H new ATOM 169 N LEU A 12 3.819 -20.505 -13.003 1.00 0.00 N ATOM 170 CA LEU A 12 4.093 -21.199 -14.251 1.00 0.00 C ATOM 171 C LEU A 12 5.020 -20.353 -15.109 1.00 0.00 C ATOM 172 O LEU A 12 5.995 -20.857 -15.655 1.00 0.00 O ATOM 173 CB LEU A 12 2.783 -21.440 -14.987 1.00 0.00 C ATOM 174 CG LEU A 12 3.022 -22.281 -16.247 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.511 -23.690 -15.863 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.708 -22.376 -17.029 1.00 0.00 C ATOM 0 H LEU A 12 2.833 -20.312 -12.827 1.00 0.00 H new ATOM 0 HA LEU A 12 4.573 -22.155 -14.044 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.079 -21.950 -14.330 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.331 -20.486 -15.259 1.00 0.00 H new ATOM 0 HG LEU A 12 3.787 -21.810 -16.863 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.677 -24.276 -16.767 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.444 -23.612 -15.305 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.759 -24.180 -15.245 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.862 -22.972 -17.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.948 -22.848 -16.407 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.378 -21.376 -17.309 1.00 0.00 H new ATOM 188 N ILE A 13 4.727 -19.061 -15.183 1.00 0.00 N ATOM 189 CA ILE A 13 5.559 -18.130 -15.942 1.00 0.00 C ATOM 190 C ILE A 13 6.926 -18.000 -15.293 1.00 0.00 C ATOM 191 O ILE A 13 7.945 -17.923 -15.980 1.00 0.00 O ATOM 192 CB ILE A 13 4.876 -16.750 -16.005 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.784 -16.773 -17.085 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.909 -15.656 -16.330 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.936 -15.502 -16.992 1.00 0.00 C ATOM 0 H ILE A 13 3.921 -18.632 -14.728 1.00 0.00 H new ATOM 0 HA ILE A 13 5.685 -18.514 -16.954 1.00 0.00 H new ATOM 0 HB ILE A 13 4.429 -16.528 -15.036 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.238 -16.847 -18.073 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.153 -17.652 -16.958 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.412 -14.687 -16.371 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.676 -15.638 -15.555 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.372 -15.868 -17.294 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.163 -15.523 -17.760 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.469 -15.447 -16.009 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.571 -14.629 -17.141 1.00 0.00 H new ATOM 207 N PHE A 14 6.933 -17.926 -13.978 1.00 0.00 N ATOM 208 CA PHE A 14 8.168 -17.747 -13.259 1.00 0.00 C ATOM 209 C PHE A 14 9.134 -18.874 -13.600 1.00 0.00 C ATOM 210 O PHE A 14 10.326 -18.648 -13.805 1.00 0.00 O ATOM 211 CB PHE A 14 7.875 -17.712 -11.759 1.00 0.00 C ATOM 212 CG PHE A 14 8.920 -16.895 -11.034 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.912 -15.504 -11.167 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.887 -17.519 -10.240 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.873 -14.730 -10.506 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.850 -16.745 -9.579 1.00 0.00 C ATOM 217 CZ PHE A 14 10.843 -15.351 -9.713 1.00 0.00 C ATOM 0 H PHE A 14 6.100 -17.987 -13.392 1.00 0.00 H new ATOM 0 HA PHE A 14 8.633 -16.804 -13.548 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.887 -17.286 -11.585 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.859 -18.727 -11.362 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.163 -15.025 -11.781 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.892 -18.594 -10.137 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.865 -13.655 -10.608 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.599 -17.224 -8.965 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.587 -14.756 -9.204 1.00 0.00 H new ATOM 227 N VAL A 15 8.599 -20.085 -13.666 1.00 0.00 N ATOM 228 CA VAL A 15 9.398 -21.261 -13.988 1.00 0.00 C ATOM 229 C VAL A 15 10.084 -21.079 -15.332 1.00 0.00 C ATOM 230 O VAL A 15 11.249 -21.423 -15.498 1.00 0.00 O ATOM 231 CB VAL A 15 8.495 -22.495 -14.037 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.369 -23.756 -14.120 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.600 -22.541 -12.770 1.00 0.00 C ATOM 0 H VAL A 15 7.612 -20.280 -13.500 1.00 0.00 H new ATOM 0 HA VAL A 15 10.158 -21.394 -13.218 1.00 0.00 H new ATOM 0 HB VAL A 15 7.851 -22.447 -14.915 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.731 -24.639 -14.155 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.982 -23.715 -15.020 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.015 -23.810 -13.243 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.959 -23.421 -12.809 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.229 -22.590 -11.881 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.982 -21.644 -12.728 1.00 0.00 H new ATOM 243 N ILE A 16 9.358 -20.535 -16.287 1.00 0.00 N ATOM 244 CA ILE A 16 9.923 -20.314 -17.618 1.00 0.00 C ATOM 245 C ILE A 16 11.237 -19.552 -17.515 1.00 0.00 C ATOM 246 O ILE A 16 12.167 -19.801 -18.267 1.00 0.00 O ATOM 247 CB ILE A 16 8.950 -19.521 -18.481 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.580 -20.207 -18.474 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.481 -19.422 -19.913 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.696 -21.670 -18.926 1.00 0.00 C ATOM 0 H ILE A 16 8.388 -20.239 -16.177 1.00 0.00 H new ATOM 0 HA ILE A 16 10.104 -21.286 -18.077 1.00 0.00 H new ATOM 0 HB ILE A 16 8.848 -18.515 -18.075 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.153 -20.165 -17.472 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.898 -19.672 -19.134 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.779 -18.853 -20.523 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.448 -18.919 -19.909 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.595 -20.423 -20.329 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.710 -22.134 -18.912 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.101 -21.707 -19.937 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.360 -22.208 -18.250 1.00 0.00 H new ATOM 262 N ALA A 17 11.303 -18.626 -16.578 1.00 0.00 N ATOM 263 CA ALA A 17 12.518 -17.839 -16.371 1.00 0.00 C ATOM 264 C ALA A 17 13.587 -18.692 -15.697 1.00 0.00 C ATOM 265 O ALA A 17 14.775 -18.506 -15.903 1.00 0.00 O ATOM 266 CB ALA A 17 12.181 -16.602 -15.519 1.00 0.00 C ATOM 0 H ALA A 17 10.536 -18.396 -15.946 1.00 0.00 H new ATOM 0 HA ALA A 17 12.911 -17.508 -17.332 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.084 -16.012 -15.362 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.437 -15.996 -16.036 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.784 -16.921 -14.555 1.00 0.00 H new ATOM 272 N LEU A 18 13.152 -19.617 -14.877 1.00 0.00 N ATOM 273 CA LEU A 18 14.077 -20.471 -14.163 1.00 0.00 C ATOM 274 C LEU A 18 14.859 -21.363 -15.110 1.00 0.00 C ATOM 275 O LEU A 18 16.049 -21.602 -14.904 1.00 0.00 O ATOM 276 CB LEU A 18 13.304 -21.313 -13.156 1.00 0.00 C ATOM 277 CG LEU A 18 12.609 -20.436 -12.099 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.219 -21.312 -10.923 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.519 -19.318 -11.601 1.00 0.00 C ATOM 0 H LEU A 18 12.167 -19.800 -14.686 1.00 0.00 H new ATOM 0 HA LEU A 18 14.799 -19.842 -13.642 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.559 -21.913 -13.678 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.984 -22.007 -12.663 1.00 0.00 H new ATOM 0 HG LEU A 18 11.733 -19.978 -12.558 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.725 -20.704 -10.165 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.539 -22.094 -11.261 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.113 -21.768 -10.497 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.990 -18.723 -10.857 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.413 -19.750 -11.152 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.805 -18.681 -12.438 1.00 0.00 H new ATOM 291 N ILE A 19 14.199 -21.861 -16.135 1.00 0.00 N ATOM 292 CA ILE A 19 14.872 -22.733 -17.083 1.00 0.00 C ATOM 293 C ILE A 19 16.067 -22.007 -17.710 1.00 0.00 C ATOM 294 O ILE A 19 17.141 -22.584 -17.885 1.00 0.00 O ATOM 295 CB ILE A 19 13.881 -23.215 -18.167 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.814 -22.205 -19.336 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.492 -23.369 -17.535 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.572 -22.454 -20.199 1.00 0.00 C ATOM 0 H ILE A 19 13.215 -21.683 -16.334 1.00 0.00 H new ATOM 0 HA ILE A 19 15.246 -23.611 -16.555 1.00 0.00 H new ATOM 0 HB ILE A 19 14.222 -24.172 -18.562 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.792 -21.188 -18.944 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.711 -22.291 -19.949 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.784 -23.709 -18.291 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.539 -24.099 -16.727 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.165 -22.408 -17.137 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.545 -21.732 -21.015 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.610 -23.463 -20.609 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.676 -22.344 -19.588 1.00 0.00 H new ATOM 310 N ILE A 20 15.861 -20.736 -18.047 1.00 0.00 N ATOM 311 CA ILE A 20 16.903 -19.922 -18.656 1.00 0.00 C ATOM 312 C ILE A 20 17.804 -19.297 -17.595 1.00 0.00 C ATOM 313 O ILE A 20 19.017 -19.200 -17.787 1.00 0.00 O ATOM 314 CB ILE A 20 16.268 -18.836 -19.538 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.365 -17.868 -20.065 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.193 -18.092 -18.752 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.396 -16.567 -19.255 1.00 0.00 C ATOM 0 H ILE A 20 14.976 -20.248 -17.907 1.00 0.00 H new ATOM 0 HA ILE A 20 17.525 -20.565 -19.279 1.00 0.00 H new ATOM 0 HB ILE A 20 15.792 -19.300 -20.402 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.339 -18.355 -20.012 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.179 -17.641 -21.115 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.747 -17.323 -19.383 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.422 -18.794 -18.436 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.641 -17.626 -17.875 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.173 -15.912 -19.648 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.429 -16.069 -19.330 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.607 -16.794 -18.210 1.00 0.00 H new ATOM 329 N PHE A 21 17.218 -18.874 -16.470 1.00 0.00 N ATOM 330 CA PHE A 21 18.000 -18.265 -15.396 1.00 0.00 C ATOM 331 C PHE A 21 18.408 -19.312 -14.362 1.00 0.00 C ATOM 332 O PHE A 21 19.580 -19.679 -14.282 1.00 0.00 O ATOM 333 CB PHE A 21 17.207 -17.144 -14.720 1.00 0.00 C ATOM 334 CG PHE A 21 17.005 -16.012 -15.708 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.111 -15.305 -16.203 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.717 -15.681 -16.145 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.923 -14.271 -17.130 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.531 -14.652 -17.072 1.00 0.00 C ATOM 339 CZ PHE A 21 16.633 -13.947 -17.564 1.00 0.00 C ATOM 0 H PHE A 21 16.218 -18.942 -16.283 1.00 0.00 H new ATOM 0 HA PHE A 21 18.902 -17.840 -15.837 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.243 -17.520 -14.377 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.740 -16.784 -13.840 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.107 -15.557 -15.870 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.864 -16.223 -15.764 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.774 -13.724 -17.509 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.536 -14.401 -17.408 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.489 -13.151 -18.280 1.00 0.00 H new ATOM 349 N GLY A 22 17.441 -19.803 -13.577 1.00 0.00 N ATOM 350 CA GLY A 22 17.722 -20.815 -12.561 1.00 0.00 C ATOM 351 C GLY A 22 17.305 -20.315 -11.172 1.00 0.00 C ATOM 352 O GLY A 22 17.449 -19.130 -10.871 1.00 0.00 O ATOM 0 H GLY A 22 16.464 -19.516 -13.628 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.187 -21.735 -12.798 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.785 -21.055 -12.563 1.00 0.00 H new ATOM 356 N PRO A 23 16.808 -21.183 -10.321 1.00 0.00 N ATOM 357 CA PRO A 23 16.384 -20.802 -8.936 1.00 0.00 C ATOM 358 C PRO A 23 17.586 -20.509 -8.045 1.00 0.00 C ATOM 359 O PRO A 23 17.439 -19.973 -6.949 1.00 0.00 O ATOM 360 CB PRO A 23 15.608 -22.032 -8.450 1.00 0.00 C ATOM 361 CG PRO A 23 16.206 -23.171 -9.205 1.00 0.00 C ATOM 362 CD PRO A 23 16.593 -22.618 -10.572 1.00 0.00 C ATOM 0 HA PRO A 23 15.787 -19.890 -8.911 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.714 -22.169 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.542 -21.936 -8.655 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.078 -23.568 -8.685 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.493 -23.990 -9.304 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.494 -23.096 -10.957 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.806 -22.782 -11.308 1.00 0.00 H new ATOM 422 N PRO A 27 18.669 -16.125 -6.035 1.00 0.00 N ATOM 423 CA PRO A 27 19.180 -15.814 -4.656 1.00 0.00 C ATOM 424 C PRO A 27 20.580 -15.209 -4.691 1.00 0.00 C ATOM 425 O PRO A 27 20.937 -14.400 -3.837 1.00 0.00 O ATOM 426 CB PRO A 27 19.153 -17.168 -3.939 1.00 0.00 C ATOM 427 CG PRO A 27 18.171 -17.977 -4.695 1.00 0.00 C ATOM 428 CD PRO A 27 18.315 -17.549 -6.147 1.00 0.00 C ATOM 0 HA PRO A 27 18.575 -15.065 -4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.137 -17.637 -3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 27 18.855 -17.058 -2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.370 -19.042 -4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.158 -17.801 -4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.089 -18.119 -6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.389 -17.693 -6.705 1.00 0.00 H new ATOM 436 N GLU A 28 21.362 -15.588 -5.688 1.00 0.00 N ATOM 437 CA GLU A 28 22.707 -15.052 -5.825 1.00 0.00 C ATOM 438 C GLU A 28 22.636 -13.552 -6.079 1.00 0.00 C ATOM 439 O GLU A 28 23.398 -12.772 -5.508 1.00 0.00 O ATOM 440 CB GLU A 28 23.441 -15.767 -6.967 1.00 0.00 C ATOM 441 CG GLU A 28 24.826 -15.148 -7.129 1.00 0.00 C ATOM 442 CD GLU A 28 25.642 -15.873 -8.196 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.071 -16.667 -8.924 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.833 -15.612 -8.274 1.00 0.00 O ATOM 0 H GLU A 28 21.093 -16.258 -6.408 1.00 0.00 H new ATOM 0 HA GLU A 28 23.263 -15.222 -4.903 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.527 -16.832 -6.751 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.876 -15.674 -7.895 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.726 -14.096 -7.398 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.356 -15.185 -6.177 1.00 0.00 H new ATOM 451 N ILE A 29 21.706 -13.158 -6.924 1.00 0.00 N ATOM 452 CA ILE A 29 21.517 -11.753 -7.246 1.00 0.00 C ATOM 453 C ILE A 29 21.048 -10.977 -6.017 1.00 0.00 C ATOM 454 O ILE A 29 21.514 -9.868 -5.756 1.00 0.00 O ATOM 455 CB ILE A 29 20.482 -11.629 -8.357 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.056 -12.212 -9.639 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.127 -10.159 -8.582 1.00 0.00 C ATOM 458 CD1 ILE A 29 19.938 -12.377 -10.664 1.00 0.00 C ATOM 0 H ILE A 29 21.066 -13.791 -7.403 1.00 0.00 H new ATOM 0 HA ILE A 29 22.468 -11.334 -7.576 1.00 0.00 H new ATOM 0 HB ILE A 29 19.581 -12.172 -8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.833 -11.557 -10.034 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.524 -13.175 -9.436 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.387 -10.081 -9.378 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.718 -9.739 -7.663 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.023 -9.607 -8.865 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.347 -12.795 -11.584 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.177 -13.049 -10.267 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.491 -11.405 -10.874 1.00 0.00 H new ATOM 470 N GLY A 30 20.118 -11.567 -5.275 1.00 0.00 N ATOM 471 CA GLY A 30 19.581 -10.919 -4.085 1.00 0.00 C ATOM 472 C GLY A 30 20.686 -10.635 -3.079 1.00 0.00 C ATOM 473 O GLY A 30 20.743 -9.555 -2.490 1.00 0.00 O ATOM 0 H GLY A 30 19.723 -12.486 -5.474 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.089 -9.987 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.823 -11.556 -3.629 1.00 0.00 H new ATOM 477 N ARG A 31 21.566 -11.607 -2.889 1.00 0.00 N ATOM 478 CA ARG A 31 22.670 -11.452 -1.957 1.00 0.00 C ATOM 479 C ARG A 31 23.596 -10.343 -2.409 1.00 0.00 C ATOM 480 O ARG A 31 23.967 -9.465 -1.632 1.00 0.00 O ATOM 481 CB ARG A 31 23.461 -12.742 -1.947 1.00 0.00 C ATOM 482 CG ARG A 31 22.659 -13.840 -1.258 1.00 0.00 C ATOM 483 CD ARG A 31 23.256 -15.184 -1.616 1.00 0.00 C ATOM 484 NE ARG A 31 22.876 -16.192 -0.628 1.00 0.00 N ATOM 485 CZ ARG A 31 21.708 -16.821 -0.696 1.00 0.00 C ATOM 486 NH1 ARG A 31 20.866 -16.537 -1.645 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.399 -17.721 0.197 1.00 0.00 N ATOM 0 H ARG A 31 21.536 -12.508 -3.366 1.00 0.00 H new ATOM 0 HA ARG A 31 22.274 -11.212 -0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.699 -13.040 -2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.409 -12.593 -1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.675 -13.697 -0.178 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.615 -13.796 -1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.914 -15.489 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.342 -15.105 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 31 23.521 -16.417 0.129 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.101 -15.829 -2.341 1.00 0.00 H new ATOM 0 HH12 ARG A 31 19.970 -17.022 -1.694 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.054 -17.941 0.947 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.502 -18.204 0.145 1.00 0.00 H new ATOM 501 N ALA A 32 23.977 -10.408 -3.674 1.00 0.00 N ATOM 502 CA ALA A 32 24.881 -9.412 -4.225 1.00 0.00 C ATOM 503 C ALA A 32 24.243 -8.034 -4.139 1.00 0.00 C ATOM 504 O ALA A 32 24.856 -7.081 -3.657 1.00 0.00 O ATOM 505 CB ALA A 32 25.202 -9.739 -5.683 1.00 0.00 C ATOM 0 H ALA A 32 23.680 -11.129 -4.331 1.00 0.00 H new ATOM 0 HA ALA A 32 25.806 -9.420 -3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.880 -8.986 -6.084 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.674 -10.720 -5.740 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.281 -9.745 -6.266 1.00 0.00 H new ATOM 511 N ALA A 33 22.994 -7.945 -4.578 1.00 0.00 N ATOM 512 CA ALA A 33 22.257 -6.690 -4.513 1.00 0.00 C ATOM 513 C ALA A 33 22.037 -6.317 -3.059 1.00 0.00 C ATOM 514 O ALA A 33 21.899 -5.144 -2.713 1.00 0.00 O ATOM 515 CB ALA A 33 20.895 -6.840 -5.198 1.00 0.00 C ATOM 0 H ALA A 33 22.472 -8.723 -4.981 1.00 0.00 H new ATOM 0 HA ALA A 33 22.831 -5.915 -5.020 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.354 -5.895 -5.143 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.041 -7.114 -6.243 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.319 -7.618 -4.696 1.00 0.00 H new ATOM 521 N GLY A 34 21.969 -7.343 -2.222 1.00 0.00 N ATOM 522 CA GLY A 34 21.723 -7.139 -0.811 1.00 0.00 C ATOM 523 C GLY A 34 22.745 -6.181 -0.209 1.00 0.00 C ATOM 524 O GLY A 34 22.392 -5.267 0.537 1.00 0.00 O ATOM 0 H GLY A 34 22.081 -8.318 -2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.718 -6.741 -0.668 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.765 -8.095 -0.289 1.00 0.00 H new ATOM 528 N ARG A 35 24.013 -6.393 -0.542 1.00 0.00 N ATOM 529 CA ARG A 35 25.082 -5.539 -0.035 1.00 0.00 C ATOM 530 C ARG A 35 24.948 -4.133 -0.592 1.00 0.00 C ATOM 531 O ARG A 35 25.139 -3.152 0.122 1.00 0.00 O ATOM 532 CB ARG A 35 26.445 -6.120 -0.415 1.00 0.00 C ATOM 533 CG ARG A 35 26.419 -7.641 -0.247 1.00 0.00 C ATOM 534 CD ARG A 35 25.945 -7.993 1.164 1.00 0.00 C ATOM 535 NE ARG A 35 26.666 -7.197 2.151 1.00 0.00 N ATOM 536 CZ ARG A 35 27.885 -7.540 2.554 1.00 0.00 C ATOM 537 NH1 ARG A 35 28.454 -8.609 2.070 1.00 0.00 N ATOM 538 NH2 ARG A 35 28.512 -6.809 3.434 1.00 0.00 N ATOM 0 H ARG A 35 24.325 -7.144 -1.157 1.00 0.00 H new ATOM 0 HA ARG A 35 25.003 -5.495 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.687 -5.862 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.224 -5.688 0.213 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.755 -8.087 -0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.413 -8.053 -0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.874 -7.811 1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 35 26.105 -9.054 1.355 1.00 0.00 H new ATOM 0 HE ARG A 35 26.227 -6.362 2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 35 27.963 -9.181 1.383 1.00 0.00 H new ATOM 0 HH12 ARG A 35 29.390 -8.873 2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 35 28.067 -5.973 3.813 1.00 0.00 H new ATOM 0 HH22 ARG A 35 29.448 -7.073 3.743 1.00 0.00 H new ATOM 552 N THR A 36 24.611 -4.053 -1.870 1.00 0.00 N ATOM 553 CA THR A 36 24.437 -2.772 -2.533 1.00 0.00 C ATOM 554 C THR A 36 23.277 -2.013 -1.902 1.00 0.00 C ATOM 555 O THR A 36 23.357 -0.810 -1.675 1.00 0.00 O ATOM 556 CB THR A 36 24.169 -3.013 -4.025 1.00 0.00 C ATOM 557 OG1 THR A 36 25.391 -3.324 -4.679 1.00 0.00 O ATOM 558 CG2 THR A 36 23.540 -1.775 -4.669 1.00 0.00 C ATOM 0 H THR A 36 24.452 -4.863 -2.469 1.00 0.00 H new ATOM 0 HA THR A 36 25.341 -2.174 -2.421 1.00 0.00 H new ATOM 0 HB THR A 36 23.473 -3.846 -4.126 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.222 -3.480 -5.632 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.358 -1.967 -5.726 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.596 -1.547 -4.174 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.217 -0.927 -4.566 1.00 0.00 H new ATOM 566 N LEU A 37 22.196 -2.719 -1.639 1.00 0.00 N ATOM 567 CA LEU A 37 21.031 -2.095 -1.048 1.00 0.00 C ATOM 568 C LEU A 37 21.282 -1.721 0.403 1.00 0.00 C ATOM 569 O LEU A 37 20.784 -0.712 0.902 1.00 0.00 O ATOM 570 CB LEU A 37 19.851 -3.032 -1.136 1.00 0.00 C ATOM 571 CG LEU A 37 19.413 -3.164 -2.608 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.705 -4.501 -2.826 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.443 -2.032 -2.980 1.00 0.00 C ATOM 0 H LEU A 37 22.100 -3.718 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 37 20.818 -1.181 -1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.118 -4.010 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.026 -2.654 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 37 20.303 -3.107 -3.234 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.399 -4.585 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.385 -5.317 -2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.825 -4.556 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.142 -2.138 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.561 -2.084 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.936 -1.070 -2.841 1.00 0.00 H new ATOM 585 N LEU A 38 22.046 -2.563 1.068 1.00 0.00 N ATOM 586 CA LEU A 38 22.371 -2.368 2.469 1.00 0.00 C ATOM 587 C LEU A 38 23.056 -1.033 2.670 1.00 0.00 C ATOM 588 O LEU A 38 22.787 -0.332 3.632 1.00 0.00 O ATOM 589 CB LEU A 38 23.303 -3.501 2.912 1.00 0.00 C ATOM 590 CG LEU A 38 23.793 -3.291 4.349 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.645 -3.504 5.335 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.916 -4.285 4.630 1.00 0.00 C ATOM 0 H LEU A 38 22.459 -3.400 0.656 1.00 0.00 H new ATOM 0 HA LEU A 38 21.457 -2.377 3.063 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.779 -4.454 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.158 -3.555 2.238 1.00 0.00 H new ATOM 0 HG LEU A 38 24.161 -2.272 4.468 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.006 -3.352 6.352 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.847 -2.793 5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.262 -4.520 5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.276 -4.148 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.541 -5.301 4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.735 -4.116 3.930 1.00 0.00 H new ATOM 604 N GLU A 39 23.953 -0.689 1.776 1.00 0.00 N ATOM 605 CA GLU A 39 24.656 0.574 1.893 1.00 0.00 C ATOM 606 C GLU A 39 23.737 1.725 1.482 1.00 0.00 C ATOM 607 O GLU A 39 23.975 2.877 1.844 1.00 0.00 O ATOM 608 CB GLU A 39 25.920 0.569 1.037 1.00 0.00 C ATOM 609 CG GLU A 39 25.561 0.144 -0.366 1.00 0.00 C ATOM 610 CD GLU A 39 26.749 0.342 -1.301 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.864 0.099 -0.870 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.526 0.735 -2.435 1.00 0.00 O ATOM 0 H GLU A 39 24.213 -1.255 0.968 1.00 0.00 H new ATOM 0 HA GLU A 39 24.951 0.713 2.933 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.371 1.561 1.026 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.658 -0.112 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.258 -0.903 -0.369 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.709 0.724 -0.722 1.00 0.00 H new ATOM 619 N PHE A 40 22.697 1.410 0.701 1.00 0.00 N ATOM 620 CA PHE A 40 21.770 2.438 0.228 1.00 0.00 C ATOM 621 C PHE A 40 21.011 3.089 1.379 1.00 0.00 C ATOM 622 O PHE A 40 20.915 4.313 1.459 1.00 0.00 O ATOM 623 CB PHE A 40 20.778 1.786 -0.758 1.00 0.00 C ATOM 624 CG PHE A 40 20.737 2.538 -2.068 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.573 3.926 -2.066 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.873 1.845 -3.279 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.539 4.628 -3.276 1.00 0.00 C ATOM 628 CE2 PHE A 40 20.841 2.548 -4.489 1.00 0.00 C ATOM 629 CZ PHE A 40 20.676 3.940 -4.488 1.00 0.00 C ATOM 0 H PHE A 40 22.480 0.464 0.388 1.00 0.00 H new ATOM 0 HA PHE A 40 22.341 3.224 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.068 0.751 -0.939 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.782 1.766 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.473 4.457 -1.131 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.002 0.773 -3.278 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.407 5.700 -3.275 1.00 0.00 H new ATOM 0 HE2 PHE A 40 20.944 2.017 -5.424 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.655 4.482 -5.422 1.00 0.00 H new ATOM 639 N LYS A 41 20.463 2.263 2.253 1.00 0.00 N ATOM 640 CA LYS A 41 19.701 2.771 3.377 1.00 0.00 C ATOM 641 C LYS A 41 20.593 3.580 4.304 1.00 0.00 C ATOM 642 O LYS A 41 20.162 4.567 4.900 1.00 0.00 O ATOM 643 CB LYS A 41 19.063 1.616 4.132 1.00 0.00 C ATOM 644 CG LYS A 41 20.148 0.651 4.647 1.00 0.00 C ATOM 645 CD LYS A 41 20.210 0.696 6.183 1.00 0.00 C ATOM 646 CE LYS A 41 21.257 -0.296 6.691 1.00 0.00 C ATOM 647 NZ LYS A 41 20.607 -1.615 6.933 1.00 0.00 N ATOM 0 H LYS A 41 20.531 1.246 2.206 1.00 0.00 H new ATOM 0 HA LYS A 41 18.915 3.426 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.479 1.998 4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.372 1.083 3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.931 -0.364 4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.117 0.924 4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.459 1.703 6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.233 0.454 6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.060 -0.401 5.961 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.709 0.074 7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.308 -2.284 7.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.834 -1.500 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.225 -1.983 6.038 1.00 0.00 H new ATOM 661 N SER A 42 21.840 3.155 4.412 1.00 0.00 N ATOM 662 CA SER A 42 22.801 3.837 5.259 1.00 0.00 C ATOM 663 C SER A 42 23.065 5.236 4.718 1.00 0.00 C ATOM 664 O SER A 42 23.168 6.198 5.479 1.00 0.00 O ATOM 665 CB SER A 42 24.101 3.045 5.301 1.00 0.00 C ATOM 666 OG SER A 42 23.908 1.856 6.056 1.00 0.00 O ATOM 0 H SER A 42 22.210 2.340 3.923 1.00 0.00 H new ATOM 0 HA SER A 42 22.397 3.916 6.268 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.421 2.798 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.892 3.648 5.747 1.00 0.00 H new ATOM 0 HG SER A 42 24.744 1.345 6.082 1.00 0.00 H new ATOM 672 N ALA A 43 23.154 5.343 3.396 1.00 0.00 N ATOM 673 CA ALA A 43 23.384 6.633 2.756 1.00 0.00 C ATOM 674 C ALA A 43 22.134 7.502 2.864 1.00 0.00 C ATOM 675 O ALA A 43 22.218 8.701 3.114 1.00 0.00 O ATOM 676 CB ALA A 43 23.756 6.434 1.286 1.00 0.00 C ATOM 0 H ALA A 43 23.071 4.557 2.751 1.00 0.00 H new ATOM 0 HA ALA A 43 24.209 7.134 3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.925 7.404 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.664 5.835 1.218 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.944 5.920 0.771 1.00 0.00 H new ATOM 682 N THR A 44 20.977 6.877 2.684 1.00 0.00 N ATOM 683 CA THR A 44 19.704 7.572 2.773 1.00 0.00 C ATOM 684 C THR A 44 19.480 8.124 4.178 1.00 0.00 C ATOM 685 O THR A 44 18.990 9.240 4.349 1.00 0.00 O ATOM 686 CB THR A 44 18.583 6.597 2.398 1.00 0.00 C ATOM 687 OG1 THR A 44 18.478 6.508 0.985 1.00 0.00 O ATOM 688 CG2 THR A 44 17.253 7.040 3.003 1.00 0.00 C ATOM 0 H THR A 44 20.897 5.882 2.474 1.00 0.00 H new ATOM 0 HA THR A 44 19.707 8.416 2.084 1.00 0.00 H new ATOM 0 HB THR A 44 18.826 5.614 2.801 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.761 5.882 0.749 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.472 6.333 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.340 7.073 4.089 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.995 8.031 2.629 1.00 0.00 H new ATOM 696 N LYS A 45 19.817 7.321 5.172 1.00 0.00 N ATOM 697 CA LYS A 45 19.626 7.721 6.553 1.00 0.00 C ATOM 698 C LYS A 45 20.278 9.074 6.794 1.00 0.00 C ATOM 699 O LYS A 45 19.818 9.863 7.619 1.00 0.00 O ATOM 700 CB LYS A 45 20.237 6.672 7.484 1.00 0.00 C ATOM 701 CG LYS A 45 20.287 7.200 8.945 1.00 0.00 C ATOM 702 CD LYS A 45 21.705 7.679 9.295 1.00 0.00 C ATOM 703 CE LYS A 45 22.582 6.488 9.693 1.00 0.00 C ATOM 704 NZ LYS A 45 23.949 6.975 10.035 1.00 0.00 N ATOM 0 H LYS A 45 20.222 6.393 5.049 1.00 0.00 H new ATOM 0 HA LYS A 45 18.559 7.801 6.759 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.649 5.755 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.243 6.421 7.148 1.00 0.00 H new ATOM 0 HG2 LYS A 45 19.579 8.020 9.066 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.982 6.412 9.634 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.144 8.194 8.441 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.662 8.398 10.113 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.145 5.969 10.546 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.633 5.770 8.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 24.547 6.169 10.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.364 7.452 9.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.891 7.644 10.829 1.00 0.00 H new ATOM 718 N SER A 46 21.355 9.330 6.076 1.00 0.00 N ATOM 719 CA SER A 46 22.064 10.585 6.221 1.00 0.00 C ATOM 720 C SER A 46 21.308 11.727 5.538 1.00 0.00 C ATOM 721 O SER A 46 21.364 12.871 5.987 1.00 0.00 O ATOM 722 CB SER A 46 23.462 10.446 5.633 1.00 0.00 C ATOM 723 OG SER A 46 24.309 9.815 6.583 1.00 0.00 O ATOM 0 H SER A 46 21.755 8.689 5.391 1.00 0.00 H new ATOM 0 HA SER A 46 22.138 10.825 7.282 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.426 9.860 4.714 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.858 11.427 5.370 1.00 0.00 H new ATOM 0 HG SER A 46 25.209 9.722 6.208 1.00 0.00 H new