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= -0.617 (180deg=-0.662) 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+ -147:sc=-0.00108 (180deg=-0.133) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -1.023 -19.927 -12.140 1.00 0.00 N ATOM 125 CA GLY A 9 -0.437 -19.755 -13.459 1.00 0.00 C ATOM 126 C GLY A 9 0.882 -19.005 -13.355 1.00 0.00 C ATOM 127 O GLY A 9 1.726 -19.085 -14.249 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.275 -20.728 -13.922 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.126 -19.207 -14.102 1.00 0.00 H new ATOM 131 N LEU A 10 1.062 -18.274 -12.254 1.00 0.00 N ATOM 132 CA LEU A 10 2.290 -17.522 -12.055 1.00 0.00 C ATOM 133 C LEU A 10 3.479 -18.467 -11.977 1.00 0.00 C ATOM 134 O LEU A 10 4.537 -18.193 -12.538 1.00 0.00 O ATOM 135 CB LEU A 10 2.203 -16.680 -10.779 1.00 0.00 C ATOM 136 CG LEU A 10 3.468 -15.784 -10.635 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.084 -14.436 -10.021 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.502 -16.457 -9.721 1.00 0.00 C ATOM 0 H LEU A 10 0.381 -18.190 -11.499 1.00 0.00 H new ATOM 0 HA LEU A 10 2.426 -16.853 -12.905 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.309 -16.057 -10.807 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.110 -17.332 -9.911 1.00 0.00 H new ATOM 0 HG LEU A 10 3.896 -15.638 -11.627 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.974 -13.814 -9.923 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.361 -13.936 -10.665 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.644 -14.597 -9.037 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.380 -15.817 -9.632 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.067 -16.616 -8.734 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.795 -17.417 -10.147 1.00 0.00 H new ATOM 150 N ILE A 11 3.299 -19.581 -11.274 1.00 0.00 N ATOM 151 CA ILE A 11 4.369 -20.561 -11.122 1.00 0.00 C ATOM 152 C ILE A 11 4.789 -21.101 -12.478 1.00 0.00 C ATOM 153 O ILE A 11 5.976 -21.197 -12.754 1.00 0.00 O ATOM 154 CB ILE A 11 3.899 -21.711 -10.200 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.023 -21.292 -8.728 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.744 -22.970 -10.436 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.400 -19.912 -8.514 1.00 0.00 C ATOM 0 H ILE A 11 2.428 -19.827 -10.803 1.00 0.00 H new ATOM 0 HA ILE A 11 5.233 -20.076 -10.667 1.00 0.00 H new ATOM 0 HB ILE A 11 2.857 -21.929 -10.433 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.527 -22.025 -8.091 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.073 -21.274 -8.435 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.399 -23.768 -9.779 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.644 -23.286 -11.474 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.790 -22.751 -10.223 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.495 -19.628 -7.466 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.915 -19.180 -9.136 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.345 -19.943 -8.787 1.00 0.00 H new ATOM 169 N LEU A 12 3.826 -21.433 -13.321 1.00 0.00 N ATOM 170 CA LEU A 12 4.148 -21.962 -14.632 1.00 0.00 C ATOM 171 C LEU A 12 4.981 -20.955 -15.402 1.00 0.00 C ATOM 172 O LEU A 12 5.989 -21.315 -16.000 1.00 0.00 O ATOM 173 CB LEU A 12 2.855 -22.250 -15.388 1.00 0.00 C ATOM 174 CG LEU A 12 3.159 -22.871 -16.755 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.861 -24.229 -16.577 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.840 -23.058 -17.507 1.00 0.00 C ATOM 0 H LEU A 12 2.829 -21.347 -13.124 1.00 0.00 H new ATOM 0 HA LEU A 12 4.719 -22.884 -14.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.230 -22.927 -14.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.290 -21.327 -15.519 1.00 0.00 H new ATOM 0 HG LEU A 12 3.821 -22.215 -17.320 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.072 -24.661 -17.555 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.795 -24.087 -16.034 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.214 -24.902 -16.015 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.038 -23.500 -18.484 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.186 -23.717 -16.936 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.355 -22.090 -17.638 1.00 0.00 H new ATOM 188 N ILE A 13 4.577 -19.695 -15.355 1.00 0.00 N ATOM 189 CA ILE A 13 5.317 -18.633 -16.028 1.00 0.00 C ATOM 190 C ILE A 13 6.675 -18.447 -15.378 1.00 0.00 C ATOM 191 O ILE A 13 7.677 -18.219 -16.057 1.00 0.00 O ATOM 192 CB ILE A 13 4.526 -17.312 -15.975 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.428 -17.340 -17.048 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.472 -16.123 -16.221 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.459 -16.178 -16.835 1.00 0.00 C ATOM 0 H ILE A 13 3.743 -19.381 -14.859 1.00 0.00 H new ATOM 0 HA ILE A 13 5.459 -18.917 -17.071 1.00 0.00 H new ATOM 0 HB ILE A 13 4.071 -17.198 -14.991 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.876 -17.274 -18.040 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.889 -18.286 -17.004 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.905 -15.193 -16.182 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.246 -16.109 -15.453 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.936 -16.224 -17.202 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.684 -16.206 -17.601 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.000 -16.263 -15.850 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.001 -15.235 -16.902 1.00 0.00 H new ATOM 207 N PHE A 14 6.692 -18.490 -14.060 1.00 0.00 N ATOM 208 CA PHE A 14 7.917 -18.267 -13.334 1.00 0.00 C ATOM 209 C PHE A 14 8.982 -19.258 -13.783 1.00 0.00 C ATOM 210 O PHE A 14 10.139 -18.894 -13.983 1.00 0.00 O ATOM 211 CB PHE A 14 7.651 -18.405 -11.837 1.00 0.00 C ATOM 212 CG PHE A 14 8.669 -17.617 -11.046 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.724 -16.225 -11.181 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.553 -18.272 -10.186 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.664 -15.487 -10.455 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.495 -17.535 -9.460 1.00 0.00 C ATOM 217 CZ PHE A 14 10.552 -16.143 -9.596 1.00 0.00 C ATOM 0 H PHE A 14 5.875 -18.676 -13.478 1.00 0.00 H new ATOM 0 HA PHE A 14 8.282 -17.260 -13.538 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.647 -18.050 -11.605 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.692 -19.456 -11.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.040 -15.720 -11.847 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.510 -19.346 -10.081 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.704 -14.413 -10.557 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.179 -18.041 -8.794 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.282 -15.575 -9.038 1.00 0.00 H new ATOM 227 N VAL A 15 8.574 -20.506 -13.949 1.00 0.00 N ATOM 228 CA VAL A 15 9.491 -21.558 -14.380 1.00 0.00 C ATOM 229 C VAL A 15 10.145 -21.175 -15.696 1.00 0.00 C ATOM 230 O VAL A 15 11.343 -21.374 -15.884 1.00 0.00 O ATOM 231 CB VAL A 15 8.724 -22.869 -14.560 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.727 -24.021 -14.719 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.804 -23.115 -13.336 1.00 0.00 C ATOM 0 H VAL A 15 7.616 -20.819 -13.793 1.00 0.00 H new ATOM 0 HA VAL A 15 10.262 -21.685 -13.620 1.00 0.00 H new ATOM 0 HB VAL A 15 8.101 -22.812 -15.452 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.187 -24.959 -14.848 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.353 -23.840 -15.593 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.354 -24.083 -13.830 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.261 -24.050 -13.471 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.410 -23.174 -12.432 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.094 -22.293 -13.244 1.00 0.00 H new ATOM 243 N ILE A 16 9.352 -20.622 -16.601 1.00 0.00 N ATOM 244 CA ILE A 16 9.876 -20.205 -17.906 1.00 0.00 C ATOM 245 C ILE A 16 11.074 -19.292 -17.709 1.00 0.00 C ATOM 246 O ILE A 16 12.002 -19.277 -18.514 1.00 0.00 O ATOM 247 CB ILE A 16 8.802 -19.474 -18.704 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.523 -20.309 -18.699 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.280 -19.251 -20.141 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.799 -21.732 -19.207 1.00 0.00 C ATOM 0 H ILE A 16 8.356 -20.450 -16.466 1.00 0.00 H new ATOM 0 HA ILE A 16 10.181 -21.093 -18.459 1.00 0.00 H new ATOM 0 HB ILE A 16 8.604 -18.503 -18.250 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.115 -20.351 -17.689 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.770 -19.833 -19.327 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.507 -18.728 -20.705 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.191 -18.652 -20.133 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.483 -20.214 -20.610 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.874 -22.309 -19.195 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.185 -21.686 -20.225 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.535 -22.212 -18.562 1.00 0.00 H new ATOM 262 N ALA A 17 11.042 -18.537 -16.631 1.00 0.00 N ATOM 263 CA ALA A 17 12.139 -17.627 -16.307 1.00 0.00 C ATOM 264 C ALA A 17 13.306 -18.401 -15.686 1.00 0.00 C ATOM 265 O ALA A 17 14.467 -18.088 -15.904 1.00 0.00 O ATOM 266 CB ALA A 17 11.632 -16.536 -15.340 1.00 0.00 C ATOM 0 H ALA A 17 10.273 -18.530 -15.961 1.00 0.00 H new ATOM 0 HA ALA A 17 12.497 -17.152 -17.221 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.449 -15.857 -15.097 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.824 -15.978 -15.813 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.264 -17.002 -14.426 1.00 0.00 H new ATOM 272 N LEU A 18 12.982 -19.409 -14.902 1.00 0.00 N ATOM 273 CA LEU A 18 14.000 -20.200 -14.238 1.00 0.00 C ATOM 274 C LEU A 18 14.865 -20.951 -15.228 1.00 0.00 C ATOM 275 O LEU A 18 16.079 -21.036 -15.059 1.00 0.00 O ATOM 276 CB LEU A 18 13.318 -21.189 -13.297 1.00 0.00 C ATOM 277 CG LEU A 18 12.502 -20.468 -12.212 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.214 -21.446 -11.094 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.274 -19.292 -11.645 1.00 0.00 C ATOM 0 H LEU A 18 12.024 -19.700 -14.709 1.00 0.00 H new ATOM 0 HA LEU A 18 14.650 -19.526 -13.681 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.663 -21.845 -13.870 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.070 -21.822 -12.827 1.00 0.00 H new ATOM 0 HG LEU A 18 11.577 -20.098 -12.655 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.635 -20.949 -10.316 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.646 -22.290 -11.486 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.153 -21.805 -10.674 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.675 -18.799 -10.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.206 -19.647 -11.204 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.497 -18.584 -12.443 1.00 0.00 H new ATOM 291 N ILE A 19 14.247 -21.497 -16.254 1.00 0.00 N ATOM 292 CA ILE A 19 15.002 -22.241 -17.246 1.00 0.00 C ATOM 293 C ILE A 19 16.074 -21.349 -17.878 1.00 0.00 C ATOM 294 O ILE A 19 17.206 -21.781 -18.091 1.00 0.00 O ATOM 295 CB ILE A 19 14.052 -22.797 -18.310 1.00 0.00 C ATOM 296 CG1 ILE A 19 14.841 -23.325 -19.508 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.092 -21.708 -18.767 1.00 0.00 C ATOM 298 CD1 ILE A 19 13.912 -24.154 -20.392 1.00 0.00 C ATOM 0 H ILE A 19 13.243 -21.443 -16.424 1.00 0.00 H new ATOM 0 HA ILE A 19 15.505 -23.077 -16.761 1.00 0.00 H new ATOM 0 HB ILE A 19 13.485 -23.619 -17.874 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.260 -22.495 -20.077 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.679 -23.934 -19.168 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.419 -22.111 -19.524 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.511 -21.355 -17.915 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.658 -20.878 -19.189 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.468 -24.534 -21.249 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.514 -24.991 -19.818 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.089 -23.530 -20.741 1.00 0.00 H new ATOM 310 N ILE A 20 15.706 -20.105 -18.164 1.00 0.00 N ATOM 311 CA ILE A 20 16.635 -19.151 -18.757 1.00 0.00 C ATOM 312 C ILE A 20 17.494 -18.495 -17.676 1.00 0.00 C ATOM 313 O ILE A 20 18.675 -18.225 -17.897 1.00 0.00 O ATOM 314 CB ILE A 20 15.858 -18.091 -19.552 1.00 0.00 C ATOM 315 CG1 ILE A 20 16.827 -17.002 -20.095 1.00 0.00 C ATOM 316 CG2 ILE A 20 14.775 -17.483 -18.665 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.806 -15.745 -19.212 1.00 0.00 C ATOM 0 H ILE A 20 14.771 -19.734 -17.995 1.00 0.00 H new ATOM 0 HA ILE A 20 17.299 -19.682 -19.439 1.00 0.00 H new ATOM 0 HB ILE A 20 15.378 -18.559 -20.411 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.840 -17.402 -20.137 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.546 -16.738 -21.114 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.223 -16.731 -19.228 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.091 -18.266 -18.338 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.237 -17.018 -17.794 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.494 -15.003 -19.618 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.798 -15.332 -19.191 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.112 -16.007 -18.199 1.00 0.00 H new ATOM 329 N PHE A 21 16.904 -18.241 -16.498 1.00 0.00 N ATOM 330 CA PHE A 21 17.644 -17.624 -15.397 1.00 0.00 C ATOM 331 C PHE A 21 18.186 -18.696 -14.457 1.00 0.00 C ATOM 332 O PHE A 21 19.374 -19.015 -14.498 1.00 0.00 O ATOM 333 CB PHE A 21 16.753 -16.647 -14.623 1.00 0.00 C ATOM 334 CG PHE A 21 16.369 -15.484 -15.523 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.359 -14.651 -16.066 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.021 -15.256 -15.839 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.001 -13.596 -16.912 1.00 0.00 C ATOM 338 CE2 PHE A 21 14.668 -14.203 -16.686 1.00 0.00 C ATOM 339 CZ PHE A 21 15.657 -13.375 -17.224 1.00 0.00 C ATOM 0 H PHE A 21 15.928 -18.452 -16.289 1.00 0.00 H new ATOM 0 HA PHE A 21 18.481 -17.067 -15.819 1.00 0.00 H new ATOM 0 HB2 PHE A 21 15.857 -17.158 -14.270 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.279 -16.280 -13.742 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.399 -14.825 -15.831 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.255 -15.896 -15.427 1.00 0.00 H new ATOM 0 HE1 PHE A 21 17.764 -12.952 -17.324 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.629 -14.028 -16.925 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.382 -12.564 -17.882 1.00 0.00 H new ATOM 349 N GLY A 22 17.316 -19.267 -13.613 1.00 0.00 N ATOM 350 CA GLY A 22 17.730 -20.312 -12.684 1.00 0.00 C ATOM 351 C GLY A 22 17.278 -19.982 -11.259 1.00 0.00 C ATOM 352 O GLY A 22 17.317 -18.821 -10.851 1.00 0.00 O ATOM 0 H GLY A 22 16.328 -19.021 -13.559 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.307 -21.268 -12.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.814 -20.420 -12.711 1.00 0.00 H new ATOM 356 N PRO A 23 16.846 -20.960 -10.498 1.00 0.00 N ATOM 357 CA PRO A 23 16.383 -20.736 -9.096 1.00 0.00 C ATOM 358 C PRO A 23 17.537 -20.400 -8.157 1.00 0.00 C ATOM 359 O PRO A 23 17.326 -19.844 -7.081 1.00 0.00 O ATOM 360 CB PRO A 23 15.721 -22.068 -8.718 1.00 0.00 C ATOM 361 CG PRO A 23 16.415 -23.079 -9.566 1.00 0.00 C ATOM 362 CD PRO A 23 16.751 -22.380 -10.876 1.00 0.00 C ATOM 0 HA PRO A 23 15.706 -19.886 -9.014 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.845 -22.287 -7.657 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.649 -22.050 -8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.318 -23.443 -9.077 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.776 -23.945 -9.740 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.687 -22.746 -11.297 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.978 -22.544 -11.627 1.00 0.00 H new ATOM 422 N PRO A 27 18.214 -15.936 -6.336 1.00 0.00 N ATOM 423 CA PRO A 27 18.542 -15.579 -4.920 1.00 0.00 C ATOM 424 C PRO A 27 19.924 -14.939 -4.799 1.00 0.00 C ATOM 425 O PRO A 27 20.147 -14.084 -3.944 1.00 0.00 O ATOM 426 CB PRO A 27 18.475 -16.931 -4.173 1.00 0.00 C ATOM 427 CG PRO A 27 18.580 -17.970 -5.240 1.00 0.00 C ATOM 428 CD PRO A 27 17.911 -17.368 -6.465 1.00 0.00 C ATOM 0 HA PRO A 27 17.856 -14.838 -4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 27 19.287 -17.023 -3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 27 17.542 -17.029 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.622 -18.218 -5.444 1.00 0.00 H new ATOM 0 HG3 PRO A 27 18.086 -18.893 -4.938 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.312 -17.784 -7.389 1.00 0.00 H new ATOM 0 HD3 PRO A 27 16.837 -17.554 -6.471 1.00 0.00 H new ATOM 436 N GLU A 28 20.843 -15.352 -5.661 1.00 0.00 N ATOM 437 CA GLU A 28 22.192 -14.804 -5.634 1.00 0.00 C ATOM 438 C GLU A 28 22.171 -13.317 -5.965 1.00 0.00 C ATOM 439 O GLU A 28 22.850 -12.516 -5.323 1.00 0.00 O ATOM 440 CB GLU A 28 23.069 -15.550 -6.640 1.00 0.00 C ATOM 441 CG GLU A 28 24.483 -14.979 -6.598 1.00 0.00 C ATOM 442 CD GLU A 28 25.390 -15.753 -7.547 1.00 0.00 C ATOM 443 OE1 GLU A 28 24.868 -16.509 -8.349 1.00 0.00 O ATOM 444 OE2 GLU A 28 26.594 -15.575 -7.459 1.00 0.00 O ATOM 0 H GLU A 28 20.682 -16.057 -6.380 1.00 0.00 H new ATOM 0 HA GLU A 28 22.603 -14.929 -4.632 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.087 -16.614 -6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 28 22.655 -15.452 -7.643 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.466 -13.925 -6.877 1.00 0.00 H new ATOM 0 HG3 GLU A 28 24.875 -15.034 -5.583 1.00 0.00 H new ATOM 451 N ILE A 29 21.395 -12.957 -6.970 1.00 0.00 N ATOM 452 CA ILE A 29 21.296 -11.564 -7.386 1.00 0.00 C ATOM 453 C ILE A 29 20.673 -10.727 -6.275 1.00 0.00 C ATOM 454 O ILE A 29 21.130 -9.620 -5.988 1.00 0.00 O ATOM 455 CB ILE A 29 20.428 -11.468 -8.639 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.148 -12.151 -9.798 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.184 -9.998 -8.991 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.161 -12.386 -10.939 1.00 0.00 C ATOM 0 H ILE A 29 20.825 -13.604 -7.514 1.00 0.00 H new ATOM 0 HA ILE A 29 22.296 -11.186 -7.599 1.00 0.00 H new ATOM 0 HB ILE A 29 19.471 -11.956 -8.455 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.977 -11.532 -10.141 1.00 0.00 H new ATOM 0 HG13 ILE A 29 21.573 -13.099 -9.469 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.564 -9.936 -9.886 1.00 0.00 H new ATOM 0 HG22 ILE A 29 19.675 -9.505 -8.162 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.138 -9.505 -9.176 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.673 -12.874 -11.768 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.347 -13.022 -10.591 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.757 -11.430 -11.274 1.00 0.00 H new ATOM 470 N GLY A 30 19.624 -11.259 -5.660 1.00 0.00 N ATOM 471 CA GLY A 30 18.946 -10.545 -4.587 1.00 0.00 C ATOM 472 C GLY A 30 19.902 -10.281 -3.433 1.00 0.00 C ATOM 473 O GLY A 30 19.931 -9.184 -2.876 1.00 0.00 O ATOM 0 H GLY A 30 19.228 -12.172 -5.883 1.00 0.00 H new ATOM 0 HA2 GLY A 30 18.552 -9.601 -4.963 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.095 -11.128 -4.235 1.00 0.00 H new ATOM 477 N ARG A 31 20.684 -11.292 -3.080 1.00 0.00 N ATOM 478 CA ARG A 31 21.642 -11.163 -1.995 1.00 0.00 C ATOM 479 C ARG A 31 22.698 -10.137 -2.336 1.00 0.00 C ATOM 480 O ARG A 31 23.063 -9.302 -1.513 1.00 0.00 O ATOM 481 CB ARG A 31 22.331 -12.501 -1.799 1.00 0.00 C ATOM 482 CG ARG A 31 21.340 -13.515 -1.231 1.00 0.00 C ATOM 483 CD ARG A 31 21.875 -14.914 -1.462 1.00 0.00 C ATOM 484 NE ARG A 31 21.206 -15.867 -0.575 1.00 0.00 N ATOM 485 CZ ARG A 31 21.344 -17.183 -0.732 1.00 0.00 C ATOM 486 NH1 ARG A 31 22.066 -17.662 -1.709 1.00 0.00 N ATOM 487 NH2 ARG A 31 20.747 -18.000 0.093 1.00 0.00 N ATOM 0 H ARG A 31 20.673 -12.208 -3.529 1.00 0.00 H new ATOM 0 HA ARG A 31 21.114 -10.851 -1.094 1.00 0.00 H new ATOM 0 HB2 ARG A 31 22.727 -12.859 -2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 31 23.178 -12.388 -1.122 1.00 0.00 H new ATOM 0 HG2 ARG A 31 21.192 -13.340 -0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 31 20.368 -13.400 -1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 31 21.719 -15.203 -2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 31 22.950 -14.934 -1.283 1.00 0.00 H new ATOM 0 HE ARG A 31 20.620 -15.515 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 31 22.530 -17.027 -2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 31 22.166 -18.671 -1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.178 -17.630 0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.850 -19.008 -0.024 1.00 0.00 H new ATOM 501 N ALA A 32 23.201 -10.214 -3.555 1.00 0.00 N ATOM 502 CA ALA A 32 24.234 -9.288 -3.972 1.00 0.00 C ATOM 503 C ALA A 32 23.697 -7.864 -3.929 1.00 0.00 C ATOM 504 O ALA A 32 24.336 -6.961 -3.385 1.00 0.00 O ATOM 505 CB ALA A 32 24.708 -9.611 -5.385 1.00 0.00 C ATOM 0 H ALA A 32 22.917 -10.894 -4.260 1.00 0.00 H new ATOM 0 HA ALA A 32 25.078 -9.382 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 32 25.484 -8.904 -5.679 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.111 -10.623 -5.411 1.00 0.00 H new ATOM 0 HB3 ALA A 32 23.868 -9.537 -6.076 1.00 0.00 H new ATOM 511 N ALA A 33 22.506 -7.676 -4.486 1.00 0.00 N ATOM 512 CA ALA A 33 21.868 -6.364 -4.488 1.00 0.00 C ATOM 513 C ALA A 33 21.544 -5.958 -3.064 1.00 0.00 C ATOM 514 O ALA A 33 21.486 -4.771 -2.734 1.00 0.00 O ATOM 515 CB ALA A 33 20.568 -6.412 -5.296 1.00 0.00 C ATOM 0 H ALA A 33 21.964 -8.411 -4.940 1.00 0.00 H new ATOM 0 HA ALA A 33 22.549 -5.642 -4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.100 -5.428 -5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 33 20.788 -6.704 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A 33 19.889 -7.139 -4.850 1.00 0.00 H new ATOM 521 N GLY A 34 21.300 -6.962 -2.233 1.00 0.00 N ATOM 522 CA GLY A 34 20.943 -6.713 -0.857 1.00 0.00 C ATOM 523 C GLY A 34 21.998 -5.849 -0.171 1.00 0.00 C ATOM 524 O GLY A 34 21.674 -4.901 0.546 1.00 0.00 O ATOM 0 H GLY A 34 21.344 -7.948 -2.492 1.00 0.00 H new ATOM 0 HA2 GLY A 34 19.974 -6.216 -0.812 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.840 -7.659 -0.326 1.00 0.00 H new ATOM 528 N ARG A 35 23.262 -6.184 -0.403 1.00 0.00 N ATOM 529 CA ARG A 35 24.365 -5.438 0.192 1.00 0.00 C ATOM 530 C ARG A 35 24.427 -4.028 -0.375 1.00 0.00 C ATOM 531 O ARG A 35 24.650 -3.063 0.355 1.00 0.00 O ATOM 532 CB ARG A 35 25.689 -6.159 -0.078 1.00 0.00 C ATOM 533 CG ARG A 35 25.484 -7.672 0.045 1.00 0.00 C ATOM 534 CD ARG A 35 24.775 -8.006 1.363 1.00 0.00 C ATOM 535 NE ARG A 35 25.061 -9.386 1.755 1.00 0.00 N ATOM 536 CZ ARG A 35 24.256 -10.394 1.419 1.00 0.00 C ATOM 537 NH1 ARG A 35 23.182 -10.174 0.711 1.00 0.00 N ATOM 538 NH2 ARG A 35 24.545 -11.610 1.794 1.00 0.00 N ATOM 0 H ARG A 35 23.548 -6.963 -0.996 1.00 0.00 H new ATOM 0 HA ARG A 35 24.198 -5.376 1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.053 -5.911 -1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 35 26.447 -5.826 0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.894 -8.036 -0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 35 26.447 -8.181 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.105 -7.322 2.145 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.700 -7.867 1.251 1.00 0.00 H new ATOM 0 HE ARG A 35 25.900 -9.582 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.954 -9.226 0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.570 -10.950 0.457 1.00 0.00 H new ATOM 0 HH21 ARG A 35 25.386 -11.788 2.343 1.00 0.00 H new ATOM 0 HH22 ARG A 35 23.930 -12.382 1.538 1.00 0.00 H new ATOM 552 N THR A 36 24.225 -3.925 -1.679 1.00 0.00 N ATOM 553 CA THR A 36 24.254 -2.637 -2.355 1.00 0.00 C ATOM 554 C THR A 36 23.126 -1.755 -1.838 1.00 0.00 C ATOM 555 O THR A 36 23.311 -0.565 -1.593 1.00 0.00 O ATOM 556 CB THR A 36 24.121 -2.858 -3.870 1.00 0.00 C ATOM 557 OG1 THR A 36 25.372 -3.275 -4.394 1.00 0.00 O ATOM 558 CG2 THR A 36 23.674 -1.573 -4.569 1.00 0.00 C ATOM 0 H THR A 36 24.039 -4.719 -2.292 1.00 0.00 H new ATOM 0 HA THR A 36 25.200 -2.135 -2.152 1.00 0.00 H new ATOM 0 HB THR A 36 23.368 -3.626 -4.048 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.291 -3.419 -5.360 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.587 -1.753 -5.640 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.707 -1.261 -4.173 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.409 -0.788 -4.392 1.00 0.00 H new ATOM 566 N LEU A 37 21.955 -2.339 -1.691 1.00 0.00 N ATOM 567 CA LEU A 37 20.813 -1.590 -1.212 1.00 0.00 C ATOM 568 C LEU A 37 20.975 -1.202 0.250 1.00 0.00 C ATOM 569 O LEU A 37 20.552 -0.129 0.676 1.00 0.00 O ATOM 570 CB LEU A 37 19.559 -2.411 -1.385 1.00 0.00 C ATOM 571 CG LEU A 37 19.254 -2.554 -2.891 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.445 -3.827 -3.138 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.438 -1.351 -3.386 1.00 0.00 C ATOM 0 H LEU A 37 21.770 -3.321 -1.894 1.00 0.00 H new ATOM 0 HA LEU A 37 20.740 -0.674 -1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 37 19.688 -3.394 -0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 37 18.723 -1.932 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 37 20.200 -2.601 -3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.233 -3.922 -4.203 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.017 -4.692 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.507 -3.775 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.230 -1.465 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.498 -1.298 -2.836 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.006 -0.435 -3.224 1.00 0.00 H new ATOM 585 N LEU A 38 21.572 -2.100 1.011 1.00 0.00 N ATOM 586 CA LEU A 38 21.778 -1.877 2.435 1.00 0.00 C ATOM 587 C LEU A 38 22.581 -0.613 2.658 1.00 0.00 C ATOM 588 O LEU A 38 22.300 0.153 3.567 1.00 0.00 O ATOM 589 CB LEU A 38 22.541 -3.070 3.025 1.00 0.00 C ATOM 590 CG LEU A 38 22.870 -2.835 4.509 1.00 0.00 C ATOM 591 CD1 LEU A 38 21.613 -3.017 5.361 1.00 0.00 C ATOM 592 CD2 LEU A 38 23.938 -3.831 4.947 1.00 0.00 C ATOM 0 H LEU A 38 21.925 -2.994 0.668 1.00 0.00 H new ATOM 0 HA LEU A 38 20.809 -1.772 2.923 1.00 0.00 H new ATOM 0 HB2 LEU A 38 21.944 -3.976 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.463 -3.229 2.465 1.00 0.00 H new ATOM 0 HG LEU A 38 23.239 -1.818 4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 38 21.857 -2.848 6.410 1.00 0.00 H new ATOM 0 HD12 LEU A 38 20.853 -2.302 5.046 1.00 0.00 H new ATOM 0 HD13 LEU A 38 21.232 -4.030 5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 38 24.176 -3.670 5.998 1.00 0.00 H new ATOM 0 HD22 LEU A 38 23.566 -4.847 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 38 24.836 -3.689 4.346 1.00 0.00 H new ATOM 604 N GLU A 39 23.594 -0.406 1.854 1.00 0.00 N ATOM 605 CA GLU A 39 24.416 0.778 2.013 1.00 0.00 C ATOM 606 C GLU A 39 23.679 2.005 1.483 1.00 0.00 C ATOM 607 O GLU A 39 24.007 3.132 1.844 1.00 0.00 O ATOM 608 CB GLU A 39 25.751 0.608 1.293 1.00 0.00 C ATOM 609 CG GLU A 39 25.492 0.167 -0.125 1.00 0.00 C ATOM 610 CD GLU A 39 26.786 0.211 -0.935 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.611 1.065 -0.650 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.931 -0.603 -1.830 1.00 0.00 O ATOM 0 H GLU A 39 23.870 -1.027 1.094 1.00 0.00 H new ATOM 0 HA GLU A 39 24.616 0.920 3.075 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.305 1.547 1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.366 -0.129 1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.085 -0.844 -0.131 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.745 0.814 -0.584 1.00 0.00 H new ATOM 619 N PHE A 40 22.693 1.779 0.607 1.00 0.00 N ATOM 620 CA PHE A 40 21.942 2.887 0.019 1.00 0.00 C ATOM 621 C PHE A 40 21.166 3.666 1.075 1.00 0.00 C ATOM 622 O PHE A 40 21.218 4.895 1.116 1.00 0.00 O ATOM 623 CB PHE A 40 20.972 2.321 -1.039 1.00 0.00 C ATOM 624 CG PHE A 40 21.127 3.041 -2.359 1.00 0.00 C ATOM 625 CD1 PHE A 40 21.134 4.438 -2.390 1.00 0.00 C ATOM 626 CD2 PHE A 40 21.276 2.309 -3.543 1.00 0.00 C ATOM 627 CE1 PHE A 40 21.285 5.111 -3.608 1.00 0.00 C ATOM 628 CE2 PHE A 40 21.430 2.981 -4.763 1.00 0.00 C ATOM 629 CZ PHE A 40 21.436 4.383 -4.795 1.00 0.00 C ATOM 0 H PHE A 40 22.402 0.853 0.295 1.00 0.00 H new ATOM 0 HA PHE A 40 22.646 3.579 -0.443 1.00 0.00 H new ATOM 0 HB2 PHE A 40 21.161 1.256 -1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.946 2.420 -0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 40 21.023 4.999 -1.474 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.272 1.229 -3.516 1.00 0.00 H new ATOM 0 HE1 PHE A 40 21.285 6.191 -3.632 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.544 2.419 -5.678 1.00 0.00 H new ATOM 0 HZ PHE A 40 21.557 4.901 -5.735 1.00 0.00 H new ATOM 639 N LYS A 41 20.440 2.945 1.911 1.00 0.00 N ATOM 640 CA LYS A 41 19.646 3.578 2.948 1.00 0.00 C ATOM 641 C LYS A 41 20.545 4.272 3.959 1.00 0.00 C ATOM 642 O LYS A 41 20.201 5.319 4.505 1.00 0.00 O ATOM 643 CB LYS A 41 18.776 2.538 3.640 1.00 0.00 C ATOM 644 CG LYS A 41 19.653 1.428 4.250 1.00 0.00 C ATOM 645 CD LYS A 41 19.571 1.474 5.785 1.00 0.00 C ATOM 646 CE LYS A 41 20.380 0.323 6.382 1.00 0.00 C ATOM 647 NZ LYS A 41 19.500 -0.871 6.532 1.00 0.00 N ATOM 0 H LYS A 41 20.384 1.927 1.892 1.00 0.00 H new ATOM 0 HA LYS A 41 19.004 4.329 2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.182 3.012 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.076 2.106 2.925 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.323 0.454 3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.687 1.553 3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.953 2.427 6.150 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.531 1.404 6.105 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.227 0.086 5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.787 0.613 7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.028 -1.635 7.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.670 -0.621 7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.187 -1.192 5.594 1.00 0.00 H new ATOM 661 N SER A 42 21.703 3.679 4.200 1.00 0.00 N ATOM 662 CA SER A 42 22.654 4.242 5.140 1.00 0.00 C ATOM 663 C SER A 42 23.158 5.582 4.621 1.00 0.00 C ATOM 664 O SER A 42 23.322 6.534 5.386 1.00 0.00 O ATOM 665 CB SER A 42 23.827 3.289 5.321 1.00 0.00 C ATOM 666 OG SER A 42 23.403 2.155 6.064 1.00 0.00 O ATOM 0 H SER A 42 22.005 2.811 3.758 1.00 0.00 H new ATOM 0 HA SER A 42 22.161 4.390 6.101 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.211 2.978 4.349 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.643 3.793 5.839 1.00 0.00 H new ATOM 0 HG SER A 42 24.157 1.539 6.180 1.00 0.00 H new ATOM 672 N ALA A 43 23.388 5.655 3.312 1.00 0.00 N ATOM 673 CA ALA A 43 23.855 6.892 2.696 1.00 0.00 C ATOM 674 C ALA A 43 22.747 7.938 2.713 1.00 0.00 C ATOM 675 O ALA A 43 22.999 9.119 2.931 1.00 0.00 O ATOM 676 CB ALA A 43 24.311 6.628 1.261 1.00 0.00 C ATOM 0 H ALA A 43 23.260 4.879 2.663 1.00 0.00 H new ATOM 0 HA ALA A 43 24.702 7.270 3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.657 7.559 0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 43 25.125 5.903 1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.477 6.234 0.681 1.00 0.00 H new ATOM 682 N THR A 44 21.516 7.487 2.493 1.00 0.00 N ATOM 683 CA THR A 44 20.366 8.374 2.498 1.00 0.00 C ATOM 684 C THR A 44 20.182 9.013 3.868 1.00 0.00 C ATOM 685 O THR A 44 19.886 10.204 3.977 1.00 0.00 O ATOM 686 CB THR A 44 19.116 7.570 2.105 1.00 0.00 C ATOM 687 OG1 THR A 44 19.035 7.470 0.690 1.00 0.00 O ATOM 688 CG2 THR A 44 17.854 8.223 2.667 1.00 0.00 C ATOM 0 H THR A 44 21.293 6.509 2.309 1.00 0.00 H new ATOM 0 HA THR A 44 20.526 9.177 1.778 1.00 0.00 H new ATOM 0 HB THR A 44 19.195 6.569 2.529 1.00 0.00 H new ATOM 0 HG1 THR A 44 18.238 6.956 0.443 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.981 7.638 2.377 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.919 8.264 3.754 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.760 9.234 2.271 1.00 0.00 H new ATOM 696 N LYS A 45 20.340 8.210 4.905 1.00 0.00 N ATOM 697 CA LYS A 45 20.168 8.699 6.259 1.00 0.00 C ATOM 698 C LYS A 45 21.038 9.925 6.481 1.00 0.00 C ATOM 699 O LYS A 45 20.705 10.795 7.272 1.00 0.00 O ATOM 700 CB LYS A 45 20.540 7.602 7.259 1.00 0.00 C ATOM 701 CG LYS A 45 20.584 8.179 8.702 1.00 0.00 C ATOM 702 CD LYS A 45 22.035 8.456 9.127 1.00 0.00 C ATOM 703 CE LYS A 45 22.676 7.174 9.668 1.00 0.00 C ATOM 704 NZ LYS A 45 22.178 6.915 11.048 1.00 0.00 N ATOM 0 H LYS A 45 20.586 7.222 4.836 1.00 0.00 H new ATOM 0 HA LYS A 45 19.124 8.975 6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 45 19.814 6.791 7.206 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.510 7.178 7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.003 9.100 8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 45 20.124 7.475 9.396 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.607 8.828 8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 45 22.057 9.234 9.890 1.00 0.00 H new ATOM 0 HE2 LYS A 45 22.435 6.332 9.019 1.00 0.00 H new ATOM 0 HE3 LYS A 45 23.762 7.272 9.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 22.928 6.462 11.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 21.908 7.815 11.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 21.350 6.287 11.006 1.00 0.00 H new ATOM 718 N SER A 46 22.156 9.990 5.781 1.00 0.00 N ATOM 719 CA SER A 46 23.053 11.129 5.921 1.00 0.00 C ATOM 720 C SER A 46 22.518 12.353 5.163 1.00 0.00 C ATOM 721 O SER A 46 22.795 13.493 5.538 1.00 0.00 O ATOM 722 CB SER A 46 24.438 10.745 5.410 1.00 0.00 C ATOM 723 OG SER A 46 25.168 10.120 6.459 1.00 0.00 O ATOM 0 H SER A 46 22.464 9.279 5.118 1.00 0.00 H new ATOM 0 HA SER A 46 23.117 11.399 6.975 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.350 10.069 4.559 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.968 11.631 5.060 1.00 0.00 H new ATOM 0 HG SER A 46 26.058 9.870 6.134 1.00 0.00 H new