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+ -176:sc= -3.99! (180deg=-4.3!) USER MOD Single : A 42 SER OG : rot 92:sc= 0.231 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.0629) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.007 -18.570 -11.852 1.00 0.00 N ATOM 125 CA GLY A 9 -0.417 -18.321 -13.161 1.00 0.00 C ATOM 126 C GLY A 9 0.978 -17.716 -13.060 1.00 0.00 C ATOM 127 O GLY A 9 1.791 -17.856 -13.975 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.366 -19.257 -13.718 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.062 -17.649 -13.726 1.00 0.00 H new ATOM 131 N LEU A 10 1.261 -17.039 -11.958 1.00 0.00 N ATOM 132 CA LEU A 10 2.560 -16.432 -11.796 1.00 0.00 C ATOM 133 C LEU A 10 3.642 -17.496 -11.771 1.00 0.00 C ATOM 134 O LEU A 10 4.718 -17.311 -12.335 1.00 0.00 O ATOM 135 CB LEU A 10 2.596 -15.600 -10.514 1.00 0.00 C ATOM 136 CG LEU A 10 3.963 -14.874 -10.380 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.766 -13.480 -9.774 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.905 -15.677 -9.473 1.00 0.00 C ATOM 0 H LEU A 10 0.617 -16.901 -11.179 1.00 0.00 H new ATOM 0 HA LEU A 10 2.747 -15.773 -12.644 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.788 -14.869 -10.524 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.432 -16.244 -9.650 1.00 0.00 H new ATOM 0 HG LEU A 10 4.399 -14.784 -11.375 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.732 -12.982 -9.685 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.112 -12.892 -10.418 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.314 -13.573 -8.787 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.859 -15.157 -9.388 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.458 -15.780 -8.484 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.068 -16.666 -9.902 1.00 0.00 H new ATOM 150 N ILE A 11 3.349 -18.606 -11.106 1.00 0.00 N ATOM 151 CA ILE A 11 4.305 -19.699 -10.999 1.00 0.00 C ATOM 152 C ILE A 11 4.659 -20.241 -12.376 1.00 0.00 C ATOM 153 O ILE A 11 5.825 -20.458 -12.661 1.00 0.00 O ATOM 154 CB ILE A 11 3.719 -20.819 -10.105 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.879 -20.440 -8.625 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.438 -22.149 -10.364 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.358 -19.022 -8.391 1.00 0.00 C ATOM 0 H ILE A 11 2.460 -18.772 -10.634 1.00 0.00 H new ATOM 0 HA ILE A 11 5.220 -19.324 -10.541 1.00 0.00 H new ATOM 0 HB ILE A 11 2.662 -20.933 -10.346 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.332 -21.145 -7.999 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.928 -20.504 -8.336 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.012 -22.923 -9.726 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.315 -22.432 -11.409 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.499 -22.038 -10.141 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.475 -18.760 -7.339 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.924 -18.321 -9.004 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.303 -18.972 -8.662 1.00 0.00 H new ATOM 169 N LEU A 12 3.663 -20.447 -13.222 1.00 0.00 N ATOM 170 CA LEU A 12 3.920 -20.968 -14.552 1.00 0.00 C ATOM 171 C LEU A 12 4.857 -20.034 -15.299 1.00 0.00 C ATOM 172 O LEU A 12 5.825 -20.480 -15.907 1.00 0.00 O ATOM 173 CB LEU A 12 2.599 -21.094 -15.301 1.00 0.00 C ATOM 174 CG LEU A 12 2.815 -21.722 -16.684 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.329 -23.166 -16.538 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.481 -21.718 -17.440 1.00 0.00 C ATOM 0 H LEU A 12 2.681 -20.264 -13.014 1.00 0.00 H new ATOM 0 HA LEU A 12 4.390 -21.949 -14.478 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.905 -21.705 -14.724 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.143 -20.110 -15.411 1.00 0.00 H new ATOM 0 HG LEU A 12 3.557 -21.145 -17.236 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.478 -23.601 -17.526 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.275 -23.162 -15.996 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.598 -23.758 -15.988 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.620 -22.162 -18.426 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.745 -22.297 -16.882 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.128 -20.693 -17.550 1.00 0.00 H new ATOM 188 N ILE A 13 4.579 -18.739 -15.225 1.00 0.00 N ATOM 189 CA ILE A 13 5.422 -17.739 -15.873 1.00 0.00 C ATOM 190 C ILE A 13 6.797 -17.715 -15.232 1.00 0.00 C ATOM 191 O ILE A 13 7.813 -17.575 -15.913 1.00 0.00 O ATOM 192 CB ILE A 13 4.771 -16.347 -15.757 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.659 -16.195 -16.820 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.832 -15.241 -15.923 1.00 0.00 C ATOM 195 CD1 ILE A 13 4.246 -15.757 -18.174 1.00 0.00 C ATOM 0 H ILE A 13 3.778 -18.355 -14.724 1.00 0.00 H new ATOM 0 HA ILE A 13 5.527 -18.001 -16.926 1.00 0.00 H new ATOM 0 HB ILE A 13 4.326 -16.248 -14.767 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.131 -17.142 -16.937 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.927 -15.462 -16.483 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.356 -14.264 -15.838 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.589 -15.344 -15.146 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.302 -15.332 -16.902 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.443 -15.658 -18.904 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.752 -14.798 -18.058 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.960 -16.504 -18.520 1.00 0.00 H new ATOM 207 N PHE A 14 6.814 -17.796 -13.918 1.00 0.00 N ATOM 208 CA PHE A 14 8.058 -17.728 -13.190 1.00 0.00 C ATOM 209 C PHE A 14 9.008 -18.813 -13.674 1.00 0.00 C ATOM 210 O PHE A 14 10.201 -18.573 -13.854 1.00 0.00 O ATOM 211 CB PHE A 14 7.780 -17.878 -11.697 1.00 0.00 C ATOM 212 CG PHE A 14 8.884 -17.238 -10.885 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.103 -15.858 -10.974 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.687 -18.020 -10.048 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.126 -15.260 -10.230 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.709 -17.421 -9.302 1.00 0.00 C ATOM 217 CZ PHE A 14 10.931 -16.042 -9.395 1.00 0.00 C ATOM 0 H PHE A 14 5.983 -17.908 -13.337 1.00 0.00 H new ATOM 0 HA PHE A 14 8.530 -16.761 -13.365 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.824 -17.415 -11.451 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.698 -18.934 -11.441 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.481 -15.254 -11.618 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.519 -19.084 -9.977 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.294 -14.195 -10.300 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.327 -18.024 -8.654 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.723 -15.582 -8.823 1.00 0.00 H new ATOM 227 N VAL A 15 8.463 -20.000 -13.886 1.00 0.00 N ATOM 228 CA VAL A 15 9.256 -21.129 -14.352 1.00 0.00 C ATOM 229 C VAL A 15 9.944 -20.781 -15.662 1.00 0.00 C ATOM 230 O VAL A 15 11.116 -21.098 -15.866 1.00 0.00 O ATOM 231 CB VAL A 15 8.354 -22.347 -14.557 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.232 -23.586 -14.777 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.437 -22.540 -13.319 1.00 0.00 C ATOM 0 H VAL A 15 7.475 -20.208 -13.743 1.00 0.00 H new ATOM 0 HA VAL A 15 10.013 -21.360 -13.602 1.00 0.00 H new ATOM 0 HB VAL A 15 7.720 -22.197 -15.431 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.598 -24.460 -14.924 1.00 0.00 H new ATOM 0 HG12 VAL A 15 9.856 -23.438 -15.658 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.867 -23.741 -13.905 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.797 -23.409 -13.472 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.051 -22.693 -12.432 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.818 -21.653 -13.183 1.00 0.00 H new ATOM 243 N ILE A 16 9.208 -20.122 -16.544 1.00 0.00 N ATOM 244 CA ILE A 16 9.763 -19.728 -17.841 1.00 0.00 C ATOM 245 C ILE A 16 11.053 -18.955 -17.632 1.00 0.00 C ATOM 246 O ILE A 16 11.974 -19.037 -18.435 1.00 0.00 O ATOM 247 CB ILE A 16 8.770 -18.860 -18.605 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.408 -19.550 -18.615 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.260 -18.650 -20.039 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.520 -20.975 -19.175 1.00 0.00 C ATOM 0 H ILE A 16 8.237 -19.849 -16.394 1.00 0.00 H new ATOM 0 HA ILE A 16 9.964 -20.628 -18.421 1.00 0.00 H new ATOM 0 HB ILE A 16 8.682 -17.888 -18.119 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.005 -19.583 -17.603 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.707 -18.972 -19.218 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.546 -18.029 -20.580 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.232 -18.156 -20.023 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.352 -19.615 -20.537 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.537 -21.446 -19.172 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.900 -20.936 -20.196 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.203 -21.557 -18.556 1.00 0.00 H new ATOM 262 N ALA A 17 11.101 -18.209 -16.544 1.00 0.00 N ATOM 263 CA ALA A 17 12.289 -17.430 -16.206 1.00 0.00 C ATOM 264 C ALA A 17 13.367 -18.348 -15.621 1.00 0.00 C ATOM 265 O ALA A 17 14.553 -18.143 -15.826 1.00 0.00 O ATOM 266 CB ALA A 17 11.911 -16.326 -15.201 1.00 0.00 C ATOM 0 H ALA A 17 10.335 -18.123 -15.877 1.00 0.00 H new ATOM 0 HA ALA A 17 12.688 -16.963 -17.107 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.798 -15.745 -14.949 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.162 -15.671 -15.645 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.506 -16.780 -14.297 1.00 0.00 H new ATOM 272 N LEU A 18 12.940 -19.349 -14.875 1.00 0.00 N ATOM 273 CA LEU A 18 13.866 -20.274 -14.242 1.00 0.00 C ATOM 274 C LEU A 18 14.640 -21.085 -15.260 1.00 0.00 C ATOM 275 O LEU A 18 15.838 -21.316 -15.097 1.00 0.00 O ATOM 276 CB LEU A 18 13.085 -21.205 -13.317 1.00 0.00 C ATOM 277 CG LEU A 18 12.385 -20.433 -12.179 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.065 -21.399 -11.053 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.263 -19.320 -11.624 1.00 0.00 C ATOM 0 H LEU A 18 11.956 -19.544 -14.691 1.00 0.00 H new ATOM 0 HA LEU A 18 14.591 -19.695 -13.671 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.341 -21.751 -13.896 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.762 -21.945 -12.890 1.00 0.00 H new ATOM 0 HG LEU A 18 11.479 -19.985 -12.587 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.570 -20.863 -10.243 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.407 -22.185 -11.424 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.988 -21.844 -10.682 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.732 -18.802 -10.825 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.185 -19.747 -11.230 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.501 -18.614 -12.419 1.00 0.00 H new ATOM 291 N ILE A 19 13.969 -21.518 -16.302 1.00 0.00 N ATOM 292 CA ILE A 19 14.641 -22.303 -17.317 1.00 0.00 C ATOM 293 C ILE A 19 15.779 -21.498 -17.939 1.00 0.00 C ATOM 294 O ILE A 19 16.868 -22.024 -18.170 1.00 0.00 O ATOM 295 CB ILE A 19 13.634 -22.753 -18.377 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.362 -23.334 -19.592 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.772 -21.573 -18.803 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.342 -24.018 -20.499 1.00 0.00 C ATOM 0 H ILE A 19 12.978 -21.346 -16.470 1.00 0.00 H new ATOM 0 HA ILE A 19 15.073 -23.192 -16.858 1.00 0.00 H new ATOM 0 HB ILE A 19 12.997 -23.527 -17.950 1.00 0.00 H new ATOM 0 HG12 ILE A 19 14.879 -22.543 -20.135 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.120 -24.048 -19.271 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.057 -21.899 -19.558 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.235 -21.184 -17.938 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.407 -20.790 -19.218 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.850 -24.436 -21.368 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.846 -24.818 -19.950 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.601 -23.289 -20.828 1.00 0.00 H new ATOM 310 N ILE A 20 15.530 -20.219 -18.193 1.00 0.00 N ATOM 311 CA ILE A 20 16.550 -19.351 -18.769 1.00 0.00 C ATOM 312 C ILE A 20 17.494 -18.832 -17.687 1.00 0.00 C ATOM 313 O ILE A 20 18.698 -18.708 -17.916 1.00 0.00 O ATOM 314 CB ILE A 20 15.897 -18.182 -19.520 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.985 -17.191 -20.026 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.891 -17.493 -18.606 1.00 0.00 C ATOM 317 CD1 ILE A 20 17.093 -15.960 -19.118 1.00 0.00 C ATOM 0 H ILE A 20 14.637 -19.762 -18.011 1.00 0.00 H new ATOM 0 HA ILE A 20 17.135 -19.935 -19.479 1.00 0.00 H new ATOM 0 HB ILE A 20 15.365 -18.557 -20.395 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.949 -17.698 -20.068 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.746 -16.875 -21.042 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.426 -16.662 -19.137 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.124 -18.207 -18.306 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.403 -17.116 -17.720 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.863 -15.291 -19.503 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.136 -15.439 -19.097 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.357 -16.275 -18.108 1.00 0.00 H new ATOM 329 N PHE A 21 16.952 -18.528 -16.499 1.00 0.00 N ATOM 330 CA PHE A 21 17.774 -18.024 -15.397 1.00 0.00 C ATOM 331 C PHE A 21 18.192 -19.157 -14.460 1.00 0.00 C ATOM 332 O PHE A 21 19.354 -19.559 -14.457 1.00 0.00 O ATOM 333 CB PHE A 21 17.028 -16.941 -14.612 1.00 0.00 C ATOM 334 CG PHE A 21 16.840 -15.726 -15.499 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.957 -15.014 -15.963 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.554 -15.321 -15.876 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.782 -13.904 -16.798 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.381 -14.213 -16.712 1.00 0.00 C ATOM 339 CZ PHE A 21 16.496 -13.504 -17.174 1.00 0.00 C ATOM 0 H PHE A 21 15.960 -18.622 -16.281 1.00 0.00 H new ATOM 0 HA PHE A 21 18.673 -17.585 -15.830 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.061 -17.317 -14.279 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.590 -16.671 -13.718 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.951 -15.322 -15.676 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.692 -15.866 -15.520 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.642 -13.355 -17.153 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.387 -13.905 -17.001 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.363 -12.649 -17.820 1.00 0.00 H new ATOM 349 N GLY A 22 17.246 -19.679 -13.669 1.00 0.00 N ATOM 350 CA GLY A 22 17.547 -20.770 -12.742 1.00 0.00 C ATOM 351 C GLY A 22 17.241 -20.350 -11.300 1.00 0.00 C ATOM 352 O GLY A 22 17.474 -19.201 -10.926 1.00 0.00 O ATOM 0 H GLY A 22 16.276 -19.365 -13.654 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.959 -21.650 -13.003 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.597 -21.051 -12.830 1.00 0.00 H new ATOM 356 N PRO A 23 16.735 -21.247 -10.486 1.00 0.00 N ATOM 357 CA PRO A 23 16.408 -20.939 -9.061 1.00 0.00 C ATOM 358 C PRO A 23 17.670 -20.753 -8.220 1.00 0.00 C ATOM 359 O PRO A 23 17.608 -20.264 -7.092 1.00 0.00 O ATOM 360 CB PRO A 23 15.598 -22.159 -8.606 1.00 0.00 C ATOM 361 CG PRO A 23 16.086 -23.272 -9.468 1.00 0.00 C ATOM 362 CD PRO A 23 16.416 -22.646 -10.819 1.00 0.00 C ATOM 0 HA PRO A 23 15.859 -20.004 -8.948 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.762 -22.373 -7.550 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.528 -21.996 -8.736 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.966 -23.746 -9.032 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.326 -24.046 -9.572 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.258 -23.146 -11.297 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.574 -22.712 -11.508 1.00 0.00 H new ATOM 422 N PRO A 27 18.885 -16.421 -5.997 1.00 0.00 N ATOM 423 CA PRO A 27 19.409 -16.357 -4.596 1.00 0.00 C ATOM 424 C PRO A 27 20.774 -15.665 -4.540 1.00 0.00 C ATOM 425 O PRO A 27 21.074 -14.924 -3.603 1.00 0.00 O ATOM 426 CB PRO A 27 19.506 -17.835 -4.173 1.00 0.00 C ATOM 427 CG PRO A 27 18.615 -18.569 -5.116 1.00 0.00 C ATOM 428 CD PRO A 27 18.713 -17.813 -6.429 1.00 0.00 C ATOM 0 HA PRO A 27 18.769 -15.774 -3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.532 -18.197 -4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.185 -17.971 -3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.934 -19.605 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.588 -18.591 -4.751 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.555 -18.156 -7.030 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.816 -17.939 -7.035 1.00 0.00 H new ATOM 436 N GLU A 28 21.590 -15.923 -5.559 1.00 0.00 N ATOM 437 CA GLU A 28 22.924 -15.340 -5.646 1.00 0.00 C ATOM 438 C GLU A 28 22.848 -13.829 -5.820 1.00 0.00 C ATOM 439 O GLU A 28 23.626 -13.085 -5.223 1.00 0.00 O ATOM 440 CB GLU A 28 23.679 -15.980 -6.814 1.00 0.00 C ATOM 441 CG GLU A 28 25.037 -15.310 -6.966 1.00 0.00 C ATOM 442 CD GLU A 28 25.874 -16.032 -8.015 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.521 -17.146 -8.364 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.861 -15.462 -8.452 1.00 0.00 O ATOM 0 H GLU A 28 21.348 -16.535 -6.339 1.00 0.00 H new ATOM 0 HA GLU A 28 23.459 -15.538 -4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.806 -17.048 -6.638 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.104 -15.875 -7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.904 -14.267 -7.253 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.560 -15.313 -6.010 1.00 0.00 H new ATOM 451 N ILE A 29 21.914 -13.387 -6.640 1.00 0.00 N ATOM 452 CA ILE A 29 21.744 -11.963 -6.893 1.00 0.00 C ATOM 453 C ILE A 29 21.310 -11.246 -5.618 1.00 0.00 C ATOM 454 O ILE A 29 21.805 -10.162 -5.307 1.00 0.00 O ATOM 455 CB ILE A 29 20.691 -11.754 -7.979 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.214 -12.300 -9.302 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.401 -10.260 -8.134 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.074 -12.357 -10.320 1.00 0.00 C ATOM 0 H ILE A 29 21.261 -13.989 -7.143 1.00 0.00 H new ATOM 0 HA ILE A 29 22.697 -11.551 -7.224 1.00 0.00 H new ATOM 0 HB ILE A 29 19.776 -12.276 -7.699 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.018 -11.666 -9.676 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.634 -13.295 -9.156 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.649 -10.114 -8.910 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.030 -9.861 -7.190 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.317 -9.739 -8.413 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.450 -12.748 -11.266 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.285 -13.009 -9.946 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.674 -11.355 -10.475 1.00 0.00 H new ATOM 470 N GLY A 30 20.378 -11.849 -4.890 1.00 0.00 N ATOM 471 CA GLY A 30 19.885 -11.248 -3.660 1.00 0.00 C ATOM 472 C GLY A 30 21.018 -11.058 -2.660 1.00 0.00 C ATOM 473 O GLY A 30 21.123 -10.015 -2.016 1.00 0.00 O ATOM 0 H GLY A 30 19.953 -12.745 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.423 -10.286 -3.880 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.112 -11.881 -3.225 1.00 0.00 H new ATOM 477 N ARG A 31 21.866 -12.070 -2.538 1.00 0.00 N ATOM 478 CA ARG A 31 22.989 -12.005 -1.617 1.00 0.00 C ATOM 479 C ARG A 31 23.946 -10.907 -2.026 1.00 0.00 C ATOM 480 O ARG A 31 24.365 -10.092 -1.208 1.00 0.00 O ATOM 481 CB ARG A 31 23.739 -13.320 -1.676 1.00 0.00 C ATOM 482 CG ARG A 31 22.897 -14.428 -1.051 1.00 0.00 C ATOM 483 CD ARG A 31 23.430 -15.772 -1.505 1.00 0.00 C ATOM 484 NE ARG A 31 23.011 -16.828 -0.587 1.00 0.00 N ATOM 485 CZ ARG A 31 21.826 -17.420 -0.705 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.010 -17.058 -1.655 1.00 0.00 N ATOM 487 NH2 ARG A 31 21.476 -18.359 0.132 1.00 0.00 N ATOM 0 H ARG A 31 21.797 -12.942 -3.063 1.00 0.00 H new ATOM 0 HA ARG A 31 22.611 -11.806 -0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.972 -13.569 -2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.688 -13.231 -1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.931 -14.358 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.853 -14.319 -1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.069 -15.992 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.518 -15.739 -1.557 1.00 0.00 H new ATOM 0 HE ARG A 31 23.641 -17.118 0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.281 -16.322 -2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.101 -17.511 -1.747 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.112 -18.640 0.878 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.567 -18.812 0.040 1.00 0.00 H new ATOM 501 N ALA A 32 24.296 -10.906 -3.303 1.00 0.00 N ATOM 502 CA ALA A 32 25.225 -9.912 -3.815 1.00 0.00 C ATOM 503 C ALA A 32 24.638 -8.519 -3.624 1.00 0.00 C ATOM 504 O ALA A 32 25.330 -7.590 -3.208 1.00 0.00 O ATOM 505 CB ALA A 32 25.492 -10.162 -5.301 1.00 0.00 C ATOM 0 H ALA A 32 23.956 -11.573 -3.996 1.00 0.00 H new ATOM 0 HA ALA A 32 26.165 -9.986 -3.269 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.189 -9.413 -5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.922 -11.155 -5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.556 -10.096 -5.855 1.00 0.00 H new ATOM 511 N ALA A 33 23.347 -8.399 -3.903 1.00 0.00 N ATOM 512 CA ALA A 33 22.647 -7.133 -3.731 1.00 0.00 C ATOM 513 C ALA A 33 22.549 -6.795 -2.253 1.00 0.00 C ATOM 514 O ALA A 33 22.444 -5.630 -1.871 1.00 0.00 O ATOM 515 CB ALA A 33 21.232 -7.232 -4.314 1.00 0.00 C ATOM 0 H ALA A 33 22.764 -9.161 -4.249 1.00 0.00 H new ATOM 0 HA ALA A 33 23.203 -6.353 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.716 -6.281 -4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.292 -7.467 -5.377 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.681 -8.019 -3.799 1.00 0.00 H new ATOM 521 N GLY A 34 22.540 -7.836 -1.431 1.00 0.00 N ATOM 522 CA GLY A 34 22.398 -7.659 -0.002 1.00 0.00 C ATOM 523 C GLY A 34 23.450 -6.703 0.547 1.00 0.00 C ATOM 524 O GLY A 34 23.132 -5.775 1.288 1.00 0.00 O ATOM 0 H GLY A 34 22.629 -8.806 -1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.403 -7.275 0.221 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.486 -8.624 0.496 1.00 0.00 H new ATOM 528 N ARG A 35 24.703 -6.935 0.180 1.00 0.00 N ATOM 529 CA ARG A 35 25.796 -6.087 0.643 1.00 0.00 C ATOM 530 C ARG A 35 25.657 -4.674 0.103 1.00 0.00 C ATOM 531 O ARG A 35 25.862 -3.708 0.828 1.00 0.00 O ATOM 532 CB ARG A 35 27.133 -6.681 0.199 1.00 0.00 C ATOM 533 CG ARG A 35 27.455 -7.907 1.050 1.00 0.00 C ATOM 534 CD ARG A 35 26.440 -9.023 0.792 1.00 0.00 C ATOM 535 NE ARG A 35 26.989 -10.312 1.207 1.00 0.00 N ATOM 536 CZ ARG A 35 26.876 -10.741 2.462 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.273 -10.004 3.355 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.368 -11.902 2.801 1.00 0.00 N ATOM 0 H ARG A 35 24.988 -7.698 -0.433 1.00 0.00 H new ATOM 0 HA ARG A 35 25.758 -6.042 1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 35 27.088 -6.958 -0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.924 -5.938 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 35 28.460 -8.262 0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.446 -7.636 2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.519 -8.820 1.338 1.00 0.00 H new ATOM 0 HD3 ARG A 35 26.183 -9.053 -0.267 1.00 0.00 H new ATOM 0 HE ARG A 35 27.469 -10.895 0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 35 25.887 -9.097 3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.188 -10.335 4.316 1.00 0.00 H new ATOM 0 HH21 ARG A 35 27.839 -12.480 2.104 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.282 -12.231 3.763 1.00 0.00 H new ATOM 552 N THR A 36 25.296 -4.578 -1.167 1.00 0.00 N ATOM 553 CA THR A 36 25.113 -3.291 -1.829 1.00 0.00 C ATOM 554 C THR A 36 23.954 -2.524 -1.194 1.00 0.00 C ATOM 555 O THR A 36 24.028 -1.313 -0.985 1.00 0.00 O ATOM 556 CB THR A 36 24.844 -3.543 -3.323 1.00 0.00 C ATOM 557 OG1 THR A 36 26.074 -3.807 -3.984 1.00 0.00 O ATOM 558 CG2 THR A 36 24.159 -2.336 -3.968 1.00 0.00 C ATOM 0 H THR A 36 25.122 -5.384 -1.767 1.00 0.00 H new ATOM 0 HA THR A 36 26.012 -2.685 -1.716 1.00 0.00 H new ATOM 0 HB THR A 36 24.180 -4.402 -3.417 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.906 -3.970 -4.936 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.980 -2.540 -5.024 1.00 0.00 H new ATOM 0 HG22 THR A 36 23.209 -2.147 -3.469 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.800 -1.459 -3.871 1.00 0.00 H new ATOM 566 N LEU A 37 22.880 -3.237 -0.917 1.00 0.00 N ATOM 567 CA LEU A 37 21.704 -2.628 -0.329 1.00 0.00 C ATOM 568 C LEU A 37 21.998 -2.089 1.066 1.00 0.00 C ATOM 569 O LEU A 37 21.495 -1.038 1.463 1.00 0.00 O ATOM 570 CB LEU A 37 20.588 -3.653 -0.269 1.00 0.00 C ATOM 571 CG LEU A 37 20.086 -3.948 -1.698 1.00 0.00 C ATOM 572 CD1 LEU A 37 19.454 -5.338 -1.749 1.00 0.00 C ATOM 573 CD2 LEU A 37 19.029 -2.913 -2.120 1.00 0.00 C ATOM 0 H LEU A 37 22.798 -4.239 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 37 21.400 -1.786 -0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.946 -4.570 0.199 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.769 -3.280 0.346 1.00 0.00 H new ATOM 0 HG LEU A 37 20.937 -3.898 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 37 19.101 -5.541 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 37 20.195 -6.085 -1.467 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.613 -5.381 -1.056 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.685 -3.135 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 37 18.185 -2.954 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.467 -1.915 -2.097 1.00 0.00 H new ATOM 585 N LEU A 38 22.817 -2.819 1.800 1.00 0.00 N ATOM 586 CA LEU A 38 23.186 -2.423 3.152 1.00 0.00 C ATOM 587 C LEU A 38 23.845 -1.056 3.119 1.00 0.00 C ATOM 588 O LEU A 38 23.687 -0.250 4.027 1.00 0.00 O ATOM 589 CB LEU A 38 24.151 -3.453 3.753 1.00 0.00 C ATOM 590 CG LEU A 38 23.365 -4.680 4.236 1.00 0.00 C ATOM 591 CD1 LEU A 38 24.337 -5.833 4.546 1.00 0.00 C ATOM 592 CD2 LEU A 38 22.540 -4.328 5.497 1.00 0.00 C ATOM 0 H LEU A 38 23.242 -3.691 1.485 1.00 0.00 H new ATOM 0 HA LEU A 38 22.289 -2.376 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 38 24.889 -3.752 3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 38 24.699 -3.010 4.585 1.00 0.00 H new ATOM 0 HG LEU A 38 22.680 -4.992 3.448 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.774 -6.701 4.888 1.00 0.00 H new ATOM 0 HD12 LEU A 38 24.892 -6.093 3.645 1.00 0.00 H new ATOM 0 HD13 LEU A 38 25.034 -5.522 5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 38 21.988 -5.208 5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.211 -4.001 6.291 1.00 0.00 H new ATOM 0 HD23 LEU A 38 21.839 -3.527 5.261 1.00 0.00 H new ATOM 604 N GLU A 39 24.600 -0.810 2.074 1.00 0.00 N ATOM 605 CA GLU A 39 25.284 0.462 1.932 1.00 0.00 C ATOM 606 C GLU A 39 24.293 1.554 1.522 1.00 0.00 C ATOM 607 O GLU A 39 24.541 2.740 1.742 1.00 0.00 O ATOM 608 CB GLU A 39 26.420 0.349 0.896 1.00 0.00 C ATOM 609 CG GLU A 39 26.784 -1.110 0.702 1.00 0.00 C ATOM 610 CD GLU A 39 28.091 -1.234 -0.071 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.616 -0.209 -0.477 1.00 0.00 O ATOM 612 OE2 GLU A 39 28.550 -2.350 -0.248 1.00 0.00 O ATOM 0 H GLU A 39 24.758 -1.468 1.311 1.00 0.00 H new ATOM 0 HA GLU A 39 25.720 0.732 2.894 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.107 0.786 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 39 27.291 0.911 1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.880 -1.599 1.671 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.986 -1.622 0.164 1.00 0.00 H new ATOM 619 N PHE A 40 23.181 1.153 0.901 1.00 0.00 N ATOM 620 CA PHE A 40 22.191 2.115 0.444 1.00 0.00 C ATOM 621 C PHE A 40 21.462 2.777 1.611 1.00 0.00 C ATOM 622 O PHE A 40 21.351 4.002 1.674 1.00 0.00 O ATOM 623 CB PHE A 40 21.187 1.390 -0.475 1.00 0.00 C ATOM 624 CG PHE A 40 21.351 1.829 -1.917 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.255 3.185 -2.248 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.600 0.879 -2.917 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.410 3.594 -3.578 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.755 1.287 -4.247 1.00 0.00 C ATOM 629 CZ PHE A 40 21.660 2.645 -4.578 1.00 0.00 C ATOM 0 H PHE A 40 22.950 0.178 0.707 1.00 0.00 H new ATOM 0 HA PHE A 40 22.699 2.908 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.334 0.313 -0.401 1.00 0.00 H new ATOM 0 HB3 PHE A 40 20.170 1.597 -0.142 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.061 3.916 -1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.672 -0.168 -2.661 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.337 4.641 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.948 0.555 -5.018 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.779 2.960 -5.604 1.00 0.00 H new ATOM 639 N LYS A 41 20.954 1.962 2.520 1.00 0.00 N ATOM 640 CA LYS A 41 20.226 2.484 3.660 1.00 0.00 C ATOM 641 C LYS A 41 21.134 3.338 4.531 1.00 0.00 C ATOM 642 O LYS A 41 20.703 4.329 5.119 1.00 0.00 O ATOM 643 CB LYS A 41 19.643 1.343 4.481 1.00 0.00 C ATOM 644 CG LYS A 41 20.758 0.359 4.901 1.00 0.00 C ATOM 645 CD LYS A 41 20.883 0.318 6.431 1.00 0.00 C ATOM 646 CE LYS A 41 21.933 -0.712 6.831 1.00 0.00 C ATOM 647 NZ LYS A 41 21.310 -2.065 6.865 1.00 0.00 N ATOM 0 H LYS A 41 21.032 0.945 2.490 1.00 0.00 H new ATOM 0 HA LYS A 41 19.412 3.107 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 41 19.147 1.740 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.885 0.818 3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.535 -0.638 4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.707 0.664 4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 41 21.161 1.302 6.810 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.922 0.065 6.878 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.761 -0.698 6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 41 22.347 -0.465 7.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.006 -2.759 7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 20.492 -2.054 7.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.996 -2.327 5.909 1.00 0.00 H new ATOM 661 N SER A 42 22.394 2.940 4.604 1.00 0.00 N ATOM 662 CA SER A 42 23.370 3.666 5.400 1.00 0.00 C ATOM 663 C SER A 42 23.587 5.056 4.816 1.00 0.00 C ATOM 664 O SER A 42 23.688 6.039 5.550 1.00 0.00 O ATOM 665 CB SER A 42 24.686 2.899 5.420 1.00 0.00 C ATOM 666 OG SER A 42 24.544 1.738 6.229 1.00 0.00 O ATOM 0 H SER A 42 22.764 2.120 4.123 1.00 0.00 H new ATOM 0 HA SER A 42 22.998 3.766 6.420 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.971 2.617 4.406 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.483 3.532 5.810 1.00 0.00 H new ATOM 0 HG SER A 42 24.264 0.983 5.671 1.00 0.00 H new ATOM 672 N ALA A 43 23.636 5.131 3.490 1.00 0.00 N ATOM 673 CA ALA A 43 23.817 6.410 2.813 1.00 0.00 C ATOM 674 C ALA A 43 22.559 7.258 2.963 1.00 0.00 C ATOM 675 O ALA A 43 22.628 8.464 3.198 1.00 0.00 O ATOM 676 CB ALA A 43 24.112 6.180 1.329 1.00 0.00 C ATOM 0 H ALA A 43 23.554 4.328 2.867 1.00 0.00 H new ATOM 0 HA ALA A 43 24.659 6.934 3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.246 7.141 0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.022 5.588 1.226 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.279 5.647 0.871 1.00 0.00 H new ATOM 682 N THR A 44 21.412 6.604 2.832 1.00 0.00 N ATOM 683 CA THR A 44 20.128 7.268 2.958 1.00 0.00 C ATOM 684 C THR A 44 19.929 7.826 4.365 1.00 0.00 C ATOM 685 O THR A 44 19.443 8.944 4.539 1.00 0.00 O ATOM 686 CB THR A 44 19.024 6.261 2.625 1.00 0.00 C ATOM 687 OG1 THR A 44 18.903 6.131 1.216 1.00 0.00 O ATOM 688 CG2 THR A 44 17.695 6.700 3.231 1.00 0.00 C ATOM 0 H THR A 44 21.349 5.605 2.637 1.00 0.00 H new ATOM 0 HA THR A 44 20.091 8.109 2.266 1.00 0.00 H new ATOM 0 HB THR A 44 19.291 5.294 3.052 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.197 5.485 1.007 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.924 5.971 2.983 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.794 6.769 4.314 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.416 7.674 2.829 1.00 0.00 H new ATOM 696 N LYS A 45 20.286 7.031 5.360 1.00 0.00 N ATOM 697 CA LYS A 45 20.120 7.445 6.740 1.00 0.00 C ATOM 698 C LYS A 45 20.822 8.771 6.966 1.00 0.00 C ATOM 699 O LYS A 45 20.413 9.577 7.802 1.00 0.00 O ATOM 700 CB LYS A 45 20.698 6.379 7.674 1.00 0.00 C ATOM 701 CG LYS A 45 20.781 6.910 9.130 1.00 0.00 C ATOM 702 CD LYS A 45 22.218 7.351 9.459 1.00 0.00 C ATOM 703 CE LYS A 45 23.051 6.141 9.893 1.00 0.00 C ATOM 704 NZ LYS A 45 22.731 5.808 11.309 1.00 0.00 N ATOM 0 H LYS A 45 20.690 6.102 5.238 1.00 0.00 H new ATOM 0 HA LYS A 45 19.058 7.565 6.954 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.075 5.485 7.643 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.691 6.088 7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.098 7.750 9.257 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.464 6.133 9.826 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.672 7.821 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.205 8.098 10.253 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.838 5.288 9.249 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.114 6.360 9.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.576 5.418 11.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 22.428 6.669 11.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 21.965 5.105 11.336 1.00 0.00 H new ATOM 718 N SER A 46 21.889 8.982 6.221 1.00 0.00 N ATOM 719 CA SER A 46 22.656 10.203 6.344 1.00 0.00 C ATOM 720 C SER A 46 21.929 11.374 5.683 1.00 0.00 C ATOM 721 O SER A 46 22.045 12.516 6.127 1.00 0.00 O ATOM 722 CB SER A 46 24.027 10.000 5.700 1.00 0.00 C ATOM 723 OG SER A 46 24.965 10.886 6.299 1.00 0.00 O ATOM 0 H SER A 46 22.243 8.325 5.526 1.00 0.00 H new ATOM 0 HA SER A 46 22.778 10.440 7.401 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.352 8.967 5.828 1.00 0.00 H new ATOM 0 HB3 SER A 46 23.968 10.185 4.627 1.00 0.00 H new ATOM 0 HG SER A 46 25.845 10.757 5.889 1.00 0.00 H new