USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 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+ -167:sc= -3.29! (180deg=-3.86!) 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+ -179:sc= 0 (180deg=-0.000108) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.676 -18.354 -11.873 1.00 0.00 N ATOM 125 CA GLY A 9 -0.137 -18.179 -13.220 1.00 0.00 C ATOM 126 C GLY A 9 1.251 -17.557 -13.159 1.00 0.00 C ATOM 127 O GLY A 9 2.060 -17.717 -14.075 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.089 -19.143 -13.727 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.802 -17.544 -13.805 1.00 0.00 H new ATOM 131 N LEU A 10 1.534 -16.844 -12.063 1.00 0.00 N ATOM 132 CA LEU A 10 2.832 -16.216 -11.899 1.00 0.00 C ATOM 133 C LEU A 10 3.934 -17.270 -11.841 1.00 0.00 C ATOM 134 O LEU A 10 5.012 -17.089 -12.407 1.00 0.00 O ATOM 135 CB LEU A 10 2.847 -15.379 -10.626 1.00 0.00 C ATOM 136 CG LEU A 10 4.195 -14.620 -10.511 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.948 -13.226 -9.932 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.148 -15.394 -9.592 1.00 0.00 C ATOM 0 H LEU A 10 0.885 -16.694 -11.290 1.00 0.00 H new ATOM 0 HA LEU A 10 3.015 -15.569 -12.757 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.020 -14.669 -10.637 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.705 -16.021 -9.756 1.00 0.00 H new ATOM 0 HG LEU A 10 4.643 -14.530 -11.501 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.895 -12.693 -9.851 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.275 -12.674 -10.588 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.497 -13.317 -8.944 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.094 -14.858 -9.514 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.702 -15.489 -8.602 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.327 -16.386 -10.006 1.00 0.00 H new ATOM 150 N ILE A 11 3.668 -18.357 -11.131 1.00 0.00 N ATOM 151 CA ILE A 11 4.649 -19.424 -10.993 1.00 0.00 C ATOM 152 C ILE A 11 5.006 -19.982 -12.360 1.00 0.00 C ATOM 153 O ILE A 11 6.171 -20.199 -12.644 1.00 0.00 O ATOM 154 CB ILE A 11 4.083 -20.538 -10.091 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.221 -20.134 -8.619 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.853 -21.842 -10.334 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.642 -18.733 -8.413 1.00 0.00 C ATOM 0 H ILE A 11 2.787 -18.523 -10.644 1.00 0.00 H new ATOM 0 HA ILE A 11 5.553 -19.023 -10.534 1.00 0.00 H new ATOM 0 HB ILE A 11 3.030 -20.688 -10.329 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.699 -20.851 -7.985 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.270 -20.152 -8.324 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.450 -22.627 -9.694 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.750 -22.136 -11.378 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.907 -21.691 -10.102 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.742 -18.449 -7.365 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.183 -18.020 -9.035 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.588 -18.730 -8.691 1.00 0.00 H new ATOM 169 N LEU A 12 3.999 -20.210 -13.193 1.00 0.00 N ATOM 170 CA LEU A 12 4.230 -20.752 -14.516 1.00 0.00 C ATOM 171 C LEU A 12 5.144 -19.830 -15.301 1.00 0.00 C ATOM 172 O LEU A 12 6.109 -20.278 -15.903 1.00 0.00 O ATOM 173 CB LEU A 12 2.897 -20.899 -15.254 1.00 0.00 C ATOM 174 CG LEU A 12 3.129 -21.579 -16.608 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.582 -23.031 -16.386 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.830 -21.563 -17.414 1.00 0.00 C ATOM 0 H LEU A 12 3.020 -20.027 -12.973 1.00 0.00 H new ATOM 0 HA LEU A 12 4.702 -21.730 -14.421 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.202 -21.487 -14.655 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.442 -19.920 -15.401 1.00 0.00 H new ATOM 0 HG LEU A 12 3.903 -21.042 -17.156 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.746 -23.512 -17.350 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.510 -23.039 -15.814 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.812 -23.572 -15.837 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.993 -22.046 -18.377 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.055 -22.099 -16.866 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.514 -20.532 -17.574 1.00 0.00 H new ATOM 188 N ILE A 13 4.873 -18.533 -15.233 1.00 0.00 N ATOM 189 CA ILE A 13 5.712 -17.545 -15.904 1.00 0.00 C ATOM 190 C ILE A 13 7.098 -17.507 -15.259 1.00 0.00 C ATOM 191 O ILE A 13 8.108 -17.388 -15.953 1.00 0.00 O ATOM 192 CB ILE A 13 5.051 -16.156 -15.829 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.953 -16.058 -16.896 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.103 -15.067 -16.068 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.097 -14.820 -16.635 1.00 0.00 C ATOM 0 H ILE A 13 4.082 -18.140 -14.722 1.00 0.00 H new ATOM 0 HA ILE A 13 5.822 -17.826 -16.951 1.00 0.00 H new ATOM 0 HB ILE A 13 4.612 -16.016 -14.841 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.400 -16.001 -17.889 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.332 -16.953 -16.877 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.630 -14.086 -16.014 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.880 -15.138 -15.306 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.548 -15.201 -17.054 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.317 -14.751 -17.393 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.639 -14.896 -15.649 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.724 -13.929 -16.676 1.00 0.00 H new ATOM 207 N PHE A 14 7.132 -17.566 -13.931 1.00 0.00 N ATOM 208 CA PHE A 14 8.386 -17.484 -13.214 1.00 0.00 C ATOM 209 C PHE A 14 9.327 -18.585 -13.690 1.00 0.00 C ATOM 210 O PHE A 14 10.520 -18.361 -13.860 1.00 0.00 O ATOM 211 CB PHE A 14 8.132 -17.621 -11.708 1.00 0.00 C ATOM 212 CG PHE A 14 9.178 -16.850 -10.932 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.967 -15.496 -10.649 1.00 0.00 C ATOM 214 CD2 PHE A 14 10.347 -17.483 -10.509 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.935 -14.770 -9.947 1.00 0.00 C ATOM 216 CE2 PHE A 14 11.313 -16.756 -9.805 1.00 0.00 C ATOM 217 CZ PHE A 14 11.105 -15.402 -9.520 1.00 0.00 C ATOM 0 H PHE A 14 6.308 -17.670 -13.339 1.00 0.00 H new ATOM 0 HA PHE A 14 8.849 -16.516 -13.408 1.00 0.00 H new ATOM 0 HB2 PHE A 14 7.138 -17.247 -11.464 1.00 0.00 H new ATOM 0 HB3 PHE A 14 8.157 -18.672 -11.421 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.057 -15.012 -10.972 1.00 0.00 H new ATOM 0 HD2 PHE A 14 10.506 -18.529 -10.724 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.778 -13.723 -9.736 1.00 0.00 H new ATOM 0 HE2 PHE A 14 12.222 -17.241 -9.481 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.849 -14.846 -8.970 1.00 0.00 H new ATOM 227 N VAL A 15 8.772 -19.772 -13.898 1.00 0.00 N ATOM 228 CA VAL A 15 9.567 -20.912 -14.353 1.00 0.00 C ATOM 229 C VAL A 15 10.240 -20.587 -15.677 1.00 0.00 C ATOM 230 O VAL A 15 11.408 -20.899 -15.877 1.00 0.00 O ATOM 231 CB VAL A 15 8.664 -22.138 -14.521 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.532 -23.386 -14.703 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.774 -22.303 -13.264 1.00 0.00 C ATOM 0 H VAL A 15 7.781 -19.973 -13.761 1.00 0.00 H new ATOM 0 HA VAL A 15 10.334 -21.126 -13.609 1.00 0.00 H new ATOM 0 HB VAL A 15 8.029 -22.006 -15.397 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.892 -24.260 -14.823 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.156 -23.269 -15.589 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.167 -23.519 -13.827 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.132 -23.176 -13.385 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.406 -22.436 -12.386 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.157 -21.414 -13.136 1.00 0.00 H new ATOM 243 N ILE A 16 9.494 -19.942 -16.563 1.00 0.00 N ATOM 244 CA ILE A 16 10.037 -19.556 -17.871 1.00 0.00 C ATOM 245 C ILE A 16 11.340 -18.795 -17.703 1.00 0.00 C ATOM 246 O ILE A 16 12.233 -18.872 -18.544 1.00 0.00 O ATOM 247 CB ILE A 16 9.032 -18.689 -18.627 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.670 -19.375 -18.621 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.499 -18.495 -20.069 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.789 -20.799 -19.181 1.00 0.00 C ATOM 0 H ILE A 16 8.522 -19.675 -16.409 1.00 0.00 H new ATOM 0 HA ILE A 16 10.228 -20.464 -18.442 1.00 0.00 H new ATOM 0 HB ILE A 16 8.955 -17.716 -18.141 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.276 -19.408 -17.605 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.963 -18.800 -19.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.779 -17.876 -20.604 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.473 -18.005 -20.073 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.579 -19.465 -20.559 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.809 -21.277 -19.171 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.162 -20.758 -20.204 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.480 -21.375 -18.566 1.00 0.00 H new ATOM 262 N ALA A 17 11.449 -18.062 -16.612 1.00 0.00 N ATOM 263 CA ALA A 17 12.669 -17.301 -16.331 1.00 0.00 C ATOM 264 C ALA A 17 13.745 -18.217 -15.750 1.00 0.00 C ATOM 265 O ALA A 17 14.925 -18.032 -15.980 1.00 0.00 O ATOM 266 CB ALA A 17 12.364 -16.154 -15.356 1.00 0.00 C ATOM 0 H ALA A 17 10.719 -17.972 -15.906 1.00 0.00 H new ATOM 0 HA ALA A 17 13.040 -16.879 -17.265 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.278 -15.595 -15.154 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.622 -15.489 -15.797 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.975 -16.563 -14.423 1.00 0.00 H new ATOM 272 N LEU A 18 13.328 -19.194 -14.960 1.00 0.00 N ATOM 273 CA LEU A 18 14.274 -20.102 -14.330 1.00 0.00 C ATOM 274 C LEU A 18 15.012 -20.927 -15.354 1.00 0.00 C ATOM 275 O LEU A 18 16.230 -21.091 -15.266 1.00 0.00 O ATOM 276 CB LEU A 18 13.520 -21.022 -13.359 1.00 0.00 C ATOM 277 CG LEU A 18 12.807 -20.209 -12.275 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.372 -21.132 -11.147 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.744 -19.143 -11.720 1.00 0.00 C ATOM 0 H LEU A 18 12.349 -19.378 -14.741 1.00 0.00 H new ATOM 0 HA LEU A 18 15.012 -19.511 -13.787 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.792 -21.619 -13.909 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.219 -21.719 -12.896 1.00 0.00 H new ATOM 0 HG LEU A 18 11.933 -19.727 -12.713 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.865 -20.551 -10.377 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.692 -21.889 -11.538 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.247 -21.619 -10.717 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.228 -18.570 -10.950 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.624 -19.621 -11.289 1.00 0.00 H new ATOM 0 HD23 LEU A 18 14.052 -18.475 -12.524 1.00 0.00 H new ATOM 291 N ILE A 19 14.279 -21.428 -16.325 1.00 0.00 N ATOM 292 CA ILE A 19 14.875 -22.245 -17.368 1.00 0.00 C ATOM 293 C ILE A 19 16.010 -21.495 -18.061 1.00 0.00 C ATOM 294 O ILE A 19 17.036 -22.088 -18.399 1.00 0.00 O ATOM 295 CB ILE A 19 13.809 -22.645 -18.394 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.478 -23.256 -19.627 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.010 -21.416 -18.801 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.436 -23.994 -20.461 1.00 0.00 C ATOM 0 H ILE A 19 13.273 -21.287 -16.417 1.00 0.00 H new ATOM 0 HA ILE A 19 15.286 -23.144 -16.908 1.00 0.00 H new ATOM 0 HB ILE A 19 13.140 -23.382 -17.949 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.948 -22.474 -20.223 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.268 -23.943 -19.322 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.252 -21.700 -19.531 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.526 -20.989 -17.922 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.679 -20.677 -19.242 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.914 -24.429 -21.339 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.986 -24.787 -19.863 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.662 -23.295 -20.778 1.00 0.00 H new ATOM 310 N ILE A 20 15.805 -20.211 -18.295 1.00 0.00 N ATOM 311 CA ILE A 20 16.808 -19.400 -18.953 1.00 0.00 C ATOM 312 C ILE A 20 17.810 -18.866 -17.942 1.00 0.00 C ATOM 313 O ILE A 20 18.992 -18.704 -18.245 1.00 0.00 O ATOM 314 CB ILE A 20 16.137 -18.242 -19.699 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.225 -17.297 -20.274 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.220 -17.483 -18.742 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.389 -16.063 -19.374 1.00 0.00 C ATOM 0 H ILE A 20 14.954 -19.710 -18.039 1.00 0.00 H new ATOM 0 HA ILE A 20 17.343 -20.021 -19.671 1.00 0.00 H new ATOM 0 HB ILE A 20 15.539 -18.631 -20.523 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.174 -17.828 -20.351 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.951 -16.986 -21.282 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.742 -16.659 -19.272 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.456 -18.159 -18.358 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.806 -17.089 -17.912 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.156 -15.409 -19.790 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.443 -15.524 -19.319 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.685 -16.379 -18.374 1.00 0.00 H new ATOM 329 N PHE A 21 17.327 -18.564 -16.735 1.00 0.00 N ATOM 330 CA PHE A 21 18.188 -18.039 -15.685 1.00 0.00 C ATOM 331 C PHE A 21 18.579 -19.147 -14.732 1.00 0.00 C ATOM 332 O PHE A 21 19.726 -19.601 -14.728 1.00 0.00 O ATOM 333 CB PHE A 21 17.476 -16.927 -14.909 1.00 0.00 C ATOM 334 CG PHE A 21 17.281 -15.722 -15.803 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.396 -15.065 -16.348 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.992 -15.264 -16.098 1.00 0.00 C ATOM 337 CE1 PHE A 21 18.216 -13.954 -17.174 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.813 -14.151 -16.924 1.00 0.00 C ATOM 339 CZ PHE A 21 16.925 -13.500 -17.467 1.00 0.00 C ATOM 0 H PHE A 21 16.349 -18.675 -16.466 1.00 0.00 H new ATOM 0 HA PHE A 21 19.083 -17.627 -16.151 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.511 -17.283 -14.548 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.062 -16.650 -14.033 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.392 -15.419 -16.128 1.00 0.00 H new ATOM 0 HD2 PHE A 21 15.133 -15.772 -15.686 1.00 0.00 H new ATOM 0 HE1 PHE A 21 19.074 -13.444 -17.587 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.817 -13.794 -17.143 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.787 -12.646 -18.113 1.00 0.00 H new ATOM 349 N GLY A 22 17.618 -19.602 -13.924 1.00 0.00 N ATOM 350 CA GLY A 22 17.877 -20.671 -12.976 1.00 0.00 C ATOM 351 C GLY A 22 17.543 -20.223 -11.556 1.00 0.00 C ATOM 352 O GLY A 22 17.713 -19.049 -11.211 1.00 0.00 O ATOM 0 H GLY A 22 16.662 -19.245 -13.912 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.282 -21.547 -13.236 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.924 -20.968 -13.032 1.00 0.00 H new ATOM 356 N PRO A 23 17.087 -21.131 -10.728 1.00 0.00 N ATOM 357 CA PRO A 23 16.737 -20.832 -9.315 1.00 0.00 C ATOM 358 C PRO A 23 17.972 -20.606 -8.462 1.00 0.00 C ATOM 359 O PRO A 23 17.875 -20.120 -7.341 1.00 0.00 O ATOM 360 CB PRO A 23 15.961 -22.075 -8.872 1.00 0.00 C ATOM 361 CG PRO A 23 16.499 -23.179 -9.723 1.00 0.00 C ATOM 362 CD PRO A 23 16.859 -22.544 -11.054 1.00 0.00 C ATOM 0 HA PRO A 23 16.160 -19.913 -9.209 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.114 -22.281 -7.813 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.889 -21.947 -9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.373 -23.638 -9.260 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.757 -23.967 -9.855 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.749 -23.002 -11.486 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.056 -22.660 -11.781 1.00 0.00 H new ATOM 422 N PRO A 27 19.003 -16.297 -6.389 1.00 0.00 N ATOM 423 CA PRO A 27 19.441 -16.151 -4.971 1.00 0.00 C ATOM 424 C PRO A 27 20.803 -15.470 -4.871 1.00 0.00 C ATOM 425 O PRO A 27 21.043 -14.651 -3.986 1.00 0.00 O ATOM 426 CB PRO A 27 19.499 -17.593 -4.456 1.00 0.00 C ATOM 427 CG PRO A 27 18.612 -18.367 -5.364 1.00 0.00 C ATOM 428 CD PRO A 27 18.755 -17.709 -6.718 1.00 0.00 C ATOM 0 HA PRO A 27 18.766 -15.523 -4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.518 -17.978 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.157 -17.656 -3.423 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.908 -19.415 -5.403 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.578 -18.340 -5.021 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.579 -18.139 -7.288 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.854 -17.829 -7.320 1.00 0.00 H new ATOM 436 N GLU A 28 21.697 -15.822 -5.792 1.00 0.00 N ATOM 437 CA GLU A 28 23.037 -15.244 -5.810 1.00 0.00 C ATOM 438 C GLU A 28 22.960 -13.744 -6.042 1.00 0.00 C ATOM 439 O GLU A 28 23.672 -12.970 -5.403 1.00 0.00 O ATOM 440 CB GLU A 28 23.880 -15.912 -6.900 1.00 0.00 C ATOM 441 CG GLU A 28 25.251 -15.249 -6.961 1.00 0.00 C ATOM 442 CD GLU A 28 26.163 -16.004 -7.922 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.816 -17.116 -8.281 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.197 -15.462 -8.283 1.00 0.00 O ATOM 0 H GLU A 28 21.519 -16.501 -6.532 1.00 0.00 H new ATOM 0 HA GLU A 28 23.511 -15.419 -4.844 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.988 -16.976 -6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.380 -15.827 -7.865 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.147 -14.214 -7.285 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.697 -15.228 -5.967 1.00 0.00 H new ATOM 451 N ILE A 29 22.098 -13.351 -6.961 1.00 0.00 N ATOM 452 CA ILE A 29 21.911 -11.944 -7.287 1.00 0.00 C ATOM 453 C ILE A 29 21.282 -11.210 -6.105 1.00 0.00 C ATOM 454 O ILE A 29 21.663 -10.084 -5.782 1.00 0.00 O ATOM 455 CB ILE A 29 21.033 -11.800 -8.525 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.755 -12.395 -9.731 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.755 -10.319 -8.783 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.781 -12.519 -10.902 1.00 0.00 C ATOM 0 H ILE A 29 21.512 -13.989 -7.500 1.00 0.00 H new ATOM 0 HA ILE A 29 22.884 -11.501 -7.498 1.00 0.00 H new ATOM 0 HB ILE A 29 20.092 -12.326 -8.366 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.598 -11.763 -10.011 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.161 -13.374 -9.478 1.00 0.00 H new ATOM 0 HG21 ILE A 29 20.127 -10.215 -9.668 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.242 -9.890 -7.922 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.697 -9.794 -8.943 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.298 -12.944 -11.762 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.953 -13.169 -10.619 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.396 -11.533 -11.161 1.00 0.00 H new ATOM 470 N GLY A 30 20.297 -11.848 -5.477 1.00 0.00 N ATOM 471 CA GLY A 30 19.619 -11.248 -4.336 1.00 0.00 C ATOM 472 C GLY A 30 20.603 -11.002 -3.201 1.00 0.00 C ATOM 473 O GLY A 30 20.573 -9.955 -2.553 1.00 0.00 O ATOM 0 H GLY A 30 19.954 -12.773 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.156 -10.307 -4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.818 -11.904 -3.995 1.00 0.00 H new ATOM 477 N ARG A 31 21.473 -11.982 -2.957 1.00 0.00 N ATOM 478 CA ARG A 31 22.457 -11.860 -1.893 1.00 0.00 C ATOM 479 C ARG A 31 23.423 -10.717 -2.179 1.00 0.00 C ATOM 480 O ARG A 31 23.637 -9.853 -1.334 1.00 0.00 O ATOM 481 CB ARG A 31 23.248 -13.168 -1.787 1.00 0.00 C ATOM 482 CG ARG A 31 22.341 -14.279 -1.252 1.00 0.00 C ATOM 483 CD ARG A 31 22.957 -15.628 -1.553 1.00 0.00 C ATOM 484 NE ARG A 31 22.433 -16.651 -0.645 1.00 0.00 N ATOM 485 CZ ARG A 31 22.807 -16.690 0.630 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.654 -15.807 1.087 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.326 -17.605 1.425 1.00 0.00 N ATOM 0 H ARG A 31 21.513 -12.858 -3.478 1.00 0.00 H new ATOM 0 HA ARG A 31 21.936 -11.654 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.642 -13.446 -2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.104 -13.034 -1.125 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.203 -14.163 -0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.354 -14.208 -1.710 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.745 -15.908 -2.585 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.041 -15.568 -1.455 1.00 0.00 H new ATOM 0 HE ARG A 31 21.772 -17.343 -0.996 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.027 -15.089 0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 31 23.942 -15.835 2.065 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.662 -18.292 1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.614 -17.633 2.403 1.00 0.00 H new ATOM 501 N ALA A 32 23.976 -10.708 -3.389 1.00 0.00 N ATOM 502 CA ALA A 32 24.924 -9.664 -3.769 1.00 0.00 C ATOM 503 C ALA A 32 24.256 -8.291 -3.667 1.00 0.00 C ATOM 504 O ALA A 32 24.799 -7.372 -3.055 1.00 0.00 O ATOM 505 CB ALA A 32 25.390 -9.880 -5.211 1.00 0.00 C ATOM 0 H ALA A 32 23.788 -11.401 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 32 25.780 -9.709 -3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.097 -9.097 -5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.875 -10.852 -5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.530 -9.845 -5.880 1.00 0.00 H new ATOM 511 N ALA A 33 23.056 -8.175 -4.221 1.00 0.00 N ATOM 512 CA ALA A 33 22.311 -6.923 -4.139 1.00 0.00 C ATOM 513 C ALA A 33 21.940 -6.634 -2.685 1.00 0.00 C ATOM 514 O ALA A 33 21.790 -5.479 -2.286 1.00 0.00 O ATOM 515 CB ALA A 33 21.039 -7.016 -4.985 1.00 0.00 C ATOM 0 H ALA A 33 22.581 -8.923 -4.727 1.00 0.00 H new ATOM 0 HA ALA A 33 22.935 -6.114 -4.519 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.488 -6.078 -4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.306 -7.207 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.415 -7.830 -4.615 1.00 0.00 H new ATOM 521 N GLY A 34 21.768 -7.701 -1.902 1.00 0.00 N ATOM 522 CA GLY A 34 21.394 -7.554 -0.505 1.00 0.00 C ATOM 523 C GLY A 34 22.395 -6.673 0.239 1.00 0.00 C ATOM 524 O GLY A 34 22.017 -5.780 0.995 1.00 0.00 O ATOM 0 H GLY A 34 21.882 -8.666 -2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.398 -7.117 -0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.346 -8.535 -0.032 1.00 0.00 H new ATOM 528 N ARG A 35 23.677 -6.927 0.007 1.00 0.00 N ATOM 529 CA ARG A 35 24.729 -6.147 0.651 1.00 0.00 C ATOM 530 C ARG A 35 24.695 -4.708 0.161 1.00 0.00 C ATOM 531 O ARG A 35 24.843 -3.771 0.941 1.00 0.00 O ATOM 532 CB ARG A 35 26.101 -6.759 0.347 1.00 0.00 C ATOM 533 CG ARG A 35 25.995 -8.286 0.361 1.00 0.00 C ATOM 534 CD ARG A 35 25.321 -8.747 1.657 1.00 0.00 C ATOM 535 NE ARG A 35 25.689 -10.124 1.956 1.00 0.00 N ATOM 536 CZ ARG A 35 25.013 -10.837 2.851 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.000 -10.305 3.480 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.363 -12.068 3.102 1.00 0.00 N ATOM 0 H ARG A 35 24.013 -7.661 -0.617 1.00 0.00 H new ATOM 0 HA ARG A 35 24.559 -6.161 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.456 -6.418 -0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.830 -6.428 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.421 -8.628 -0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.987 -8.729 0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.618 -8.097 2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.238 -8.665 1.561 1.00 0.00 H new ATOM 0 HE ARG A 35 26.479 -10.548 1.470 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.727 -9.342 3.285 1.00 0.00 H new ATOM 0 HH12 ARG A 35 23.481 -10.853 4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.155 -12.483 2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.845 -12.616 3.789 1.00 0.00 H new ATOM 552 N THR A 36 24.487 -4.545 -1.139 1.00 0.00 N ATOM 553 CA THR A 36 24.426 -3.218 -1.737 1.00 0.00 C ATOM 554 C THR A 36 23.241 -2.446 -1.162 1.00 0.00 C ATOM 555 O THR A 36 23.344 -1.260 -0.885 1.00 0.00 O ATOM 556 CB THR A 36 24.296 -3.334 -3.260 1.00 0.00 C ATOM 557 OG1 THR A 36 25.569 -3.622 -3.822 1.00 0.00 O ATOM 558 CG2 THR A 36 23.759 -2.022 -3.837 1.00 0.00 C ATOM 0 H THR A 36 24.358 -5.313 -1.798 1.00 0.00 H new ATOM 0 HA THR A 36 25.345 -2.679 -1.506 1.00 0.00 H new ATOM 0 HB THR A 36 23.602 -4.139 -3.504 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.487 -3.698 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.669 -2.111 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.780 -1.809 -3.408 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.445 -1.210 -3.595 1.00 0.00 H new ATOM 566 N LEU A 37 22.110 -3.120 -1.029 1.00 0.00 N ATOM 567 CA LEU A 37 20.922 -2.491 -0.498 1.00 0.00 C ATOM 568 C LEU A 37 21.058 -2.243 0.994 1.00 0.00 C ATOM 569 O LEU A 37 20.533 -1.274 1.538 1.00 0.00 O ATOM 570 CB LEU A 37 19.709 -3.360 -0.762 1.00 0.00 C ATOM 571 CG LEU A 37 19.386 -3.362 -2.268 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.651 -4.652 -2.640 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.497 -2.158 -2.616 1.00 0.00 C ATOM 0 H LEU A 37 21.994 -4.101 -1.282 1.00 0.00 H new ATOM 0 HA LEU A 37 20.796 -1.531 -0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.898 -4.378 -0.420 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.854 -2.988 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 37 20.320 -3.298 -2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.425 -4.648 -3.706 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.281 -5.510 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.723 -4.718 -2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.273 -2.167 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.567 -2.216 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.019 -1.235 -2.363 1.00 0.00 H new ATOM 585 N LEU A 38 21.750 -3.147 1.655 1.00 0.00 N ATOM 586 CA LEU A 38 21.939 -3.045 3.092 1.00 0.00 C ATOM 587 C LEU A 38 22.618 -1.726 3.441 1.00 0.00 C ATOM 588 O LEU A 38 22.295 -1.104 4.441 1.00 0.00 O ATOM 589 CB LEU A 38 22.798 -4.217 3.596 1.00 0.00 C ATOM 590 CG LEU A 38 23.076 -4.060 5.104 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.897 -4.613 5.908 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.351 -4.810 5.469 1.00 0.00 C ATOM 0 H LEU A 38 22.191 -3.960 1.224 1.00 0.00 H new ATOM 0 HA LEU A 38 20.963 -3.082 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.285 -5.161 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.739 -4.251 3.047 1.00 0.00 H new ATOM 0 HG LEU A 38 23.202 -3.003 5.340 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.098 -4.500 6.973 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.991 -4.065 5.649 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.761 -5.669 5.675 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.546 -4.698 6.536 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.232 -5.867 5.231 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.188 -4.402 4.902 1.00 0.00 H new ATOM 604 N GLU A 39 23.586 -1.334 2.645 1.00 0.00 N ATOM 605 CA GLU A 39 24.317 -0.099 2.891 1.00 0.00 C ATOM 606 C GLU A 39 23.482 1.098 2.472 1.00 0.00 C ATOM 607 O GLU A 39 23.718 2.226 2.919 1.00 0.00 O ATOM 608 CB GLU A 39 25.648 -0.107 2.147 1.00 0.00 C ATOM 609 CG GLU A 39 25.406 -0.444 0.692 1.00 0.00 C ATOM 610 CD GLU A 39 26.673 -0.214 -0.129 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.739 -0.527 0.373 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.561 0.271 -1.244 1.00 0.00 O ATOM 0 H GLU A 39 23.890 -1.849 1.819 1.00 0.00 H new ATOM 0 HA GLU A 39 24.522 -0.024 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.131 0.867 2.231 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.323 -0.837 2.594 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.091 -1.483 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.595 0.171 0.300 1.00 0.00 H new ATOM 619 N PHE A 40 22.520 0.860 1.578 1.00 0.00 N ATOM 620 CA PHE A 40 21.676 1.939 1.098 1.00 0.00 C ATOM 621 C PHE A 40 20.818 2.514 2.211 1.00 0.00 C ATOM 622 O PHE A 40 20.769 3.727 2.401 1.00 0.00 O ATOM 623 CB PHE A 40 20.778 1.415 -0.037 1.00 0.00 C ATOM 624 CG PHE A 40 21.157 2.051 -1.356 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.112 3.444 -1.483 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.551 1.257 -2.437 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.470 4.047 -2.692 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.909 1.859 -3.646 1.00 0.00 C ATOM 629 CZ PHE A 40 21.867 3.255 -3.775 1.00 0.00 C ATOM 0 H PHE A 40 22.313 -0.057 1.181 1.00 0.00 H new ATOM 0 HA PHE A 40 22.319 2.738 0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.871 0.331 -0.110 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.734 1.631 0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.801 4.053 -0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.579 0.182 -2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.440 5.122 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 40 22.218 1.249 -4.482 1.00 0.00 H new ATOM 0 HZ PHE A 40 22.141 3.719 -4.711 1.00 0.00 H new ATOM 639 N LYS A 41 20.127 1.634 2.925 1.00 0.00 N ATOM 640 CA LYS A 41 19.255 2.066 4.001 1.00 0.00 C ATOM 641 C LYS A 41 20.064 2.748 5.101 1.00 0.00 C ATOM 642 O LYS A 41 19.595 3.688 5.737 1.00 0.00 O ATOM 643 CB LYS A 41 18.501 0.874 4.575 1.00 0.00 C ATOM 644 CG LYS A 41 19.502 -0.190 5.067 1.00 0.00 C ATOM 645 CD LYS A 41 19.383 -0.349 6.584 1.00 0.00 C ATOM 646 CE LYS A 41 20.309 -1.462 7.054 1.00 0.00 C ATOM 647 NZ LYS A 41 19.669 -2.782 6.799 1.00 0.00 N ATOM 0 H LYS A 41 20.155 0.625 2.777 1.00 0.00 H new ATOM 0 HA LYS A 41 18.537 2.781 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.865 1.197 5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.846 0.447 3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.305 -1.143 4.575 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.518 0.102 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.642 0.587 7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.353 -0.580 6.856 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.263 -1.401 6.530 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.521 -1.348 8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.188 -3.524 7.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.683 -2.759 7.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.688 -2.986 5.779 1.00 0.00 H new ATOM 661 N SER A 42 21.284 2.264 5.310 1.00 0.00 N ATOM 662 CA SER A 42 22.158 2.829 6.328 1.00 0.00 C ATOM 663 C SER A 42 22.523 4.263 5.964 1.00 0.00 C ATOM 664 O SER A 42 22.564 5.142 6.823 1.00 0.00 O ATOM 665 CB SER A 42 23.423 1.990 6.463 1.00 0.00 C ATOM 666 OG SER A 42 23.115 0.766 7.118 1.00 0.00 O ATOM 0 H SER A 42 21.687 1.485 4.790 1.00 0.00 H new ATOM 0 HA SER A 42 21.631 2.826 7.282 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.846 1.791 5.479 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.176 2.538 7.029 1.00 0.00 H new ATOM 0 HG SER A 42 23.929 0.227 7.203 1.00 0.00 H new ATOM 672 N ALA A 43 22.759 4.497 4.673 1.00 0.00 N ATOM 673 CA ALA A 43 23.089 5.837 4.195 1.00 0.00 C ATOM 674 C ALA A 43 21.855 6.730 4.225 1.00 0.00 C ATOM 675 O ALA A 43 21.935 7.906 4.573 1.00 0.00 O ATOM 676 CB ALA A 43 23.642 5.764 2.772 1.00 0.00 C ATOM 0 H ALA A 43 22.728 3.782 3.946 1.00 0.00 H new ATOM 0 HA ALA A 43 23.847 6.263 4.852 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.885 6.768 2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.542 5.149 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.894 5.323 2.113 1.00 0.00 H new ATOM 682 N THR A 44 20.702 6.165 3.871 1.00 0.00 N ATOM 683 CA THR A 44 19.460 6.923 3.882 1.00 0.00 C ATOM 684 C THR A 44 19.137 7.387 5.296 1.00 0.00 C ATOM 685 O THR A 44 18.703 8.519 5.507 1.00 0.00 O ATOM 686 CB THR A 44 18.311 6.062 3.331 1.00 0.00 C ATOM 687 OG1 THR A 44 18.290 6.143 1.914 1.00 0.00 O ATOM 688 CG2 THR A 44 16.977 6.543 3.896 1.00 0.00 C ATOM 0 H THR A 44 20.606 5.193 3.576 1.00 0.00 H new ATOM 0 HA THR A 44 19.579 7.800 3.246 1.00 0.00 H new ATOM 0 HB THR A 44 18.468 5.026 3.631 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.558 5.592 1.566 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.170 5.926 3.499 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.993 6.465 4.983 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.814 7.582 3.610 1.00 0.00 H new ATOM 696 N LYS A 45 19.312 6.491 6.249 1.00 0.00 N ATOM 697 CA LYS A 45 19.008 6.798 7.633 1.00 0.00 C ATOM 698 C LYS A 45 19.745 8.063 8.055 1.00 0.00 C ATOM 699 O LYS A 45 19.292 8.793 8.927 1.00 0.00 O ATOM 700 CB LYS A 45 19.417 5.628 8.524 1.00 0.00 C ATOM 701 CG LYS A 45 19.304 6.041 10.015 1.00 0.00 C ATOM 702 CD LYS A 45 20.696 6.386 10.564 1.00 0.00 C ATOM 703 CE LYS A 45 21.422 5.097 10.958 1.00 0.00 C ATOM 704 NZ LYS A 45 20.985 4.687 12.319 1.00 0.00 N ATOM 0 H LYS A 45 19.662 5.546 6.090 1.00 0.00 H new ATOM 0 HA LYS A 45 17.936 6.963 7.738 1.00 0.00 H new ATOM 0 HB2 LYS A 45 18.779 4.767 8.326 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.439 5.326 8.297 1.00 0.00 H new ATOM 0 HG2 LYS A 45 18.640 6.900 10.115 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.865 5.229 10.595 1.00 0.00 H new ATOM 0 HD2 LYS A 45 21.272 6.925 9.812 1.00 0.00 H new ATOM 0 HD3 LYS A 45 20.605 7.044 11.428 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.203 4.307 10.239 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.501 5.253 10.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 21.488 3.821 12.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 21.200 5.446 12.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 19.961 4.507 12.315 1.00 0.00 H new ATOM 718 N SER A 46 20.899 8.299 7.450 1.00 0.00 N ATOM 719 CA SER A 46 21.697 9.474 7.776 1.00 0.00 C ATOM 720 C SER A 46 21.110 10.725 7.129 1.00 0.00 C ATOM 721 O SER A 46 21.284 11.837 7.627 1.00 0.00 O ATOM 722 CB SER A 46 23.137 9.273 7.312 1.00 0.00 C ATOM 723 OG SER A 46 23.857 8.542 8.293 1.00 0.00 O ATOM 0 H SER A 46 21.304 7.696 6.734 1.00 0.00 H new ATOM 0 HA SER A 46 21.684 9.608 8.858 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.152 8.739 6.362 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.613 10.239 7.142 1.00 0.00 H new ATOM 0 HG SER A 46 24.781 8.413 7.992 1.00 0.00 H new