USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -172:sc= -2.47! (180deg=-2.8) USER MOD Single : A 42 SER OG : rot 92:sc= 0.244 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N GLY A 9 -0.934 -19.472 -13.026 1.00 0.00 N ATOM 125 CA GLY A 9 -0.371 -18.864 -14.229 1.00 0.00 C ATOM 126 C GLY A 9 0.976 -18.221 -13.936 1.00 0.00 C ATOM 127 O GLY A 9 1.847 -18.143 -14.803 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.255 -19.622 -15.004 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.059 -18.113 -14.618 1.00 0.00 H new ATOM 131 N LEU A 10 1.131 -17.744 -12.709 1.00 0.00 N ATOM 132 CA LEU A 10 2.362 -17.089 -12.302 1.00 0.00 C ATOM 133 C LEU A 10 3.544 -18.050 -12.373 1.00 0.00 C ATOM 134 O LEU A 10 4.626 -17.673 -12.815 1.00 0.00 O ATOM 135 CB LEU A 10 2.203 -16.544 -10.881 1.00 0.00 C ATOM 136 CG LEU A 10 3.476 -15.762 -10.451 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.082 -14.560 -9.584 1.00 0.00 C ATOM 138 CD2 LEU A 10 4.414 -16.669 -9.636 1.00 0.00 C ATOM 0 H LEU A 10 0.420 -17.799 -11.980 1.00 0.00 H new ATOM 0 HA LEU A 10 2.562 -16.265 -12.986 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.333 -15.889 -10.832 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.023 -17.366 -10.188 1.00 0.00 H new ATOM 0 HG LEU A 10 3.988 -15.422 -11.351 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.979 -14.017 -9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.429 -13.899 -10.154 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.557 -14.909 -8.695 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.300 -16.106 -9.343 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.896 -17.020 -8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.712 -17.524 -10.243 1.00 0.00 H new ATOM 150 N ILE A 11 3.336 -19.290 -11.939 1.00 0.00 N ATOM 151 CA ILE A 11 4.403 -20.283 -11.954 1.00 0.00 C ATOM 152 C ILE A 11 4.892 -20.508 -13.378 1.00 0.00 C ATOM 153 O ILE A 11 6.089 -20.547 -13.613 1.00 0.00 O ATOM 154 CB ILE A 11 3.888 -21.605 -11.344 1.00 0.00 C ATOM 155 CG1 ILE A 11 3.905 -21.522 -9.810 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.766 -22.781 -11.786 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.253 -20.223 -9.339 1.00 0.00 C ATOM 0 H ILE A 11 2.445 -19.628 -11.575 1.00 0.00 H new ATOM 0 HA ILE A 11 5.240 -19.920 -11.358 1.00 0.00 H new ATOM 0 HB ILE A 11 2.868 -21.764 -11.694 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.376 -22.376 -9.387 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.932 -21.573 -9.448 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.387 -23.703 -11.346 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.745 -22.862 -12.873 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.791 -22.615 -11.454 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.273 -20.180 -8.250 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.800 -19.373 -9.746 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.220 -20.188 -9.684 1.00 0.00 H new ATOM 169 N LEU A 12 3.975 -20.639 -14.321 1.00 0.00 N ATOM 170 CA LEU A 12 4.360 -20.861 -15.701 1.00 0.00 C ATOM 171 C LEU A 12 5.226 -19.706 -16.175 1.00 0.00 C ATOM 172 O LEU A 12 6.267 -19.921 -16.786 1.00 0.00 O ATOM 173 CB LEU A 12 3.106 -20.956 -16.562 1.00 0.00 C ATOM 174 CG LEU A 12 3.470 -21.321 -18.005 1.00 0.00 C ATOM 175 CD1 LEU A 12 4.060 -22.741 -18.066 1.00 0.00 C ATOM 176 CD2 LEU A 12 2.202 -21.244 -18.862 1.00 0.00 C ATOM 0 H LEU A 12 2.969 -20.596 -14.158 1.00 0.00 H new ATOM 0 HA LEU A 12 4.925 -21.789 -15.783 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.431 -21.707 -16.150 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.573 -20.005 -16.545 1.00 0.00 H new ATOM 0 HG LEU A 12 4.219 -20.624 -18.382 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.314 -22.986 -19.097 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.958 -22.789 -17.450 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.327 -23.456 -17.693 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.444 -21.501 -19.893 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.460 -21.944 -18.478 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.799 -20.232 -18.825 1.00 0.00 H new ATOM 188 N ILE A 13 4.805 -18.489 -15.855 1.00 0.00 N ATOM 189 CA ILE A 13 5.563 -17.293 -16.215 1.00 0.00 C ATOM 190 C ILE A 13 6.880 -17.261 -15.468 1.00 0.00 C ATOM 191 O ILE A 13 7.913 -16.881 -16.019 1.00 0.00 O ATOM 192 CB ILE A 13 4.753 -16.027 -15.880 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.708 -15.786 -16.976 1.00 0.00 C ATOM 194 CG2 ILE A 13 5.686 -14.807 -15.768 1.00 0.00 C ATOM 195 CD1 ILE A 13 2.723 -14.709 -16.521 1.00 0.00 C ATOM 0 H ILE A 13 3.941 -18.302 -15.346 1.00 0.00 H new ATOM 0 HA ILE A 13 5.759 -17.321 -17.287 1.00 0.00 H new ATOM 0 HB ILE A 13 4.251 -16.169 -14.923 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.199 -15.477 -17.899 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.175 -16.712 -17.193 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.098 -13.920 -15.531 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.417 -14.980 -14.978 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.204 -14.657 -16.715 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.982 -14.540 -17.302 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.222 -15.036 -15.610 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.262 -13.782 -16.326 1.00 0.00 H new ATOM 207 N PHE A 14 6.826 -17.608 -14.200 1.00 0.00 N ATOM 208 CA PHE A 14 8.009 -17.557 -13.381 1.00 0.00 C ATOM 209 C PHE A 14 9.099 -18.416 -14.003 1.00 0.00 C ATOM 210 O PHE A 14 10.252 -18.000 -14.090 1.00 0.00 O ATOM 211 CB PHE A 14 7.668 -18.043 -11.972 1.00 0.00 C ATOM 212 CG PHE A 14 8.631 -17.464 -10.957 1.00 0.00 C ATOM 213 CD1 PHE A 14 8.682 -16.079 -10.759 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.467 -18.307 -10.216 1.00 0.00 C ATOM 215 CE1 PHE A 14 9.569 -15.538 -9.823 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.354 -17.765 -9.278 1.00 0.00 C ATOM 217 CZ PHE A 14 10.406 -16.379 -9.083 1.00 0.00 C ATOM 0 H PHE A 14 5.983 -17.925 -13.721 1.00 0.00 H new ATOM 0 HA PHE A 14 8.375 -16.532 -13.318 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.648 -17.753 -11.719 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.708 -19.132 -11.938 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.036 -15.428 -11.329 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.428 -19.376 -10.368 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.608 -14.469 -9.671 1.00 0.00 H new ATOM 0 HE2 PHE A 14 10.998 -18.416 -8.705 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.092 -15.960 -8.362 1.00 0.00 H new ATOM 227 N VAL A 15 8.711 -19.601 -14.451 1.00 0.00 N ATOM 228 CA VAL A 15 9.646 -20.528 -15.079 1.00 0.00 C ATOM 229 C VAL A 15 10.363 -19.858 -16.240 1.00 0.00 C ATOM 230 O VAL A 15 11.571 -20.020 -16.412 1.00 0.00 O ATOM 231 CB VAL A 15 8.887 -21.759 -15.586 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.893 -22.844 -15.998 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.944 -22.294 -14.477 1.00 0.00 C ATOM 0 H VAL A 15 7.753 -19.946 -14.392 1.00 0.00 H new ATOM 0 HA VAL A 15 10.386 -20.832 -14.339 1.00 0.00 H new ATOM 0 HB VAL A 15 8.284 -21.483 -16.451 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.355 -23.721 -16.359 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.537 -22.461 -16.790 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.502 -23.121 -15.138 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.408 -23.169 -14.846 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.532 -22.571 -13.602 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.228 -21.519 -14.203 1.00 0.00 H new ATOM 243 N ILE A 16 9.613 -19.109 -17.034 1.00 0.00 N ATOM 244 CA ILE A 16 10.198 -18.417 -18.186 1.00 0.00 C ATOM 245 C ILE A 16 11.391 -17.585 -17.741 1.00 0.00 C ATOM 246 O ILE A 16 12.365 -17.422 -18.474 1.00 0.00 O ATOM 247 CB ILE A 16 9.166 -17.505 -18.842 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.888 -18.300 -19.092 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.716 -16.966 -20.165 1.00 0.00 C ATOM 250 CD1 ILE A 16 8.179 -19.567 -19.909 1.00 0.00 C ATOM 0 H ILE A 16 8.611 -18.962 -16.910 1.00 0.00 H new ATOM 0 HA ILE A 16 10.522 -19.166 -18.908 1.00 0.00 H new ATOM 0 HB ILE A 16 8.948 -16.663 -18.185 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.433 -18.573 -18.140 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.167 -17.678 -19.623 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.975 -16.315 -20.629 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.628 -16.400 -19.976 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.937 -17.798 -20.833 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.251 -20.115 -20.073 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.611 -19.289 -20.870 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.882 -20.198 -19.364 1.00 0.00 H new ATOM 262 N ALA A 17 11.302 -17.063 -16.534 1.00 0.00 N ATOM 263 CA ALA A 17 12.381 -16.257 -15.978 1.00 0.00 C ATOM 264 C ALA A 17 13.525 -17.156 -15.496 1.00 0.00 C ATOM 265 O ALA A 17 14.690 -16.770 -15.521 1.00 0.00 O ATOM 266 CB ALA A 17 11.838 -15.408 -14.816 1.00 0.00 C ATOM 0 H ALA A 17 10.498 -17.179 -15.917 1.00 0.00 H new ATOM 0 HA ALA A 17 12.771 -15.596 -16.752 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.644 -14.804 -14.399 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.047 -14.754 -15.182 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.438 -16.063 -14.042 1.00 0.00 H new ATOM 272 N LEU A 18 13.170 -18.347 -15.041 1.00 0.00 N ATOM 273 CA LEU A 18 14.144 -19.300 -14.535 1.00 0.00 C ATOM 274 C LEU A 18 15.012 -19.875 -15.640 1.00 0.00 C ATOM 275 O LEU A 18 16.221 -20.032 -15.471 1.00 0.00 O ATOM 276 CB LEU A 18 13.396 -20.417 -13.815 1.00 0.00 C ATOM 277 CG LEU A 18 12.543 -19.857 -12.663 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.188 -20.986 -11.724 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.291 -18.780 -11.883 1.00 0.00 C ATOM 0 H LEU A 18 12.206 -18.678 -15.012 1.00 0.00 H new ATOM 0 HA LEU A 18 14.814 -18.782 -13.848 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.757 -20.946 -14.522 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.108 -21.144 -13.425 1.00 0.00 H new ATOM 0 HG LEU A 18 11.646 -19.408 -13.089 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.583 -20.600 -10.903 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.623 -21.745 -12.265 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.101 -21.428 -11.325 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.658 -18.408 -11.078 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.203 -19.203 -11.462 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.548 -17.958 -12.552 1.00 0.00 H new ATOM 291 N ILE A 19 14.401 -20.188 -16.765 1.00 0.00 N ATOM 292 CA ILE A 19 15.153 -20.744 -17.879 1.00 0.00 C ATOM 293 C ILE A 19 16.242 -19.763 -18.301 1.00 0.00 C ATOM 294 O ILE A 19 17.380 -20.151 -18.569 1.00 0.00 O ATOM 295 CB ILE A 19 14.206 -21.060 -19.042 1.00 0.00 C ATOM 296 CG1 ILE A 19 15.001 -21.384 -20.307 1.00 0.00 C ATOM 297 CG2 ILE A 19 13.298 -19.869 -19.304 1.00 0.00 C ATOM 298 CD1 ILE A 19 14.053 -21.978 -21.351 1.00 0.00 C ATOM 0 H ILE A 19 13.402 -20.071 -16.934 1.00 0.00 H new ATOM 0 HA ILE A 19 15.631 -21.675 -17.573 1.00 0.00 H new ATOM 0 HB ILE A 19 13.603 -21.927 -18.773 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.473 -20.482 -20.697 1.00 0.00 H new ATOM 0 HG13 ILE A 19 15.800 -22.089 -20.079 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.627 -20.098 -20.132 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.712 -19.655 -18.410 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.903 -18.999 -19.558 1.00 0.00 H new ATOM 0 HD11 ILE A 19 14.611 -22.213 -22.258 1.00 0.00 H new ATOM 0 HD12 ILE A 19 13.602 -22.889 -20.957 1.00 0.00 H new ATOM 0 HD13 ILE A 19 13.270 -21.257 -21.584 1.00 0.00 H new ATOM 310 N ILE A 20 15.883 -18.488 -18.327 1.00 0.00 N ATOM 311 CA ILE A 20 16.826 -17.436 -18.675 1.00 0.00 C ATOM 312 C ILE A 20 17.715 -17.109 -17.475 1.00 0.00 C ATOM 313 O ILE A 20 18.941 -17.123 -17.591 1.00 0.00 O ATOM 314 CB ILE A 20 16.069 -16.193 -19.166 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.065 -15.047 -19.460 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.025 -15.766 -18.135 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.348 -13.711 -19.410 1.00 0.00 C ATOM 0 H ILE A 20 14.943 -18.157 -18.111 1.00 0.00 H new ATOM 0 HA ILE A 20 17.469 -17.781 -19.485 1.00 0.00 H new ATOM 0 HB ILE A 20 15.547 -16.436 -20.091 1.00 0.00 H new ATOM 0 HG12 ILE A 20 17.875 -15.062 -18.731 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.517 -15.190 -20.441 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.496 -14.884 -18.496 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.314 -16.577 -17.980 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.519 -15.532 -17.192 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.057 -12.910 -19.618 1.00 0.00 H new ATOM 0 HD12 ILE A 20 15.554 -13.696 -20.157 1.00 0.00 H new ATOM 0 HD13 ILE A 20 15.917 -13.566 -18.419 1.00 0.00 H new ATOM 329 N PHE A 21 17.110 -16.789 -16.329 1.00 0.00 N ATOM 330 CA PHE A 21 17.894 -16.437 -15.151 1.00 0.00 C ATOM 331 C PHE A 21 18.380 -17.676 -14.401 1.00 0.00 C ATOM 332 O PHE A 21 19.561 -18.020 -14.484 1.00 0.00 O ATOM 333 CB PHE A 21 17.091 -15.537 -14.208 1.00 0.00 C ATOM 334 CG PHE A 21 16.719 -14.245 -14.921 1.00 0.00 C ATOM 335 CD1 PHE A 21 17.719 -13.382 -15.403 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.372 -13.913 -15.107 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.368 -12.202 -16.068 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.022 -12.728 -15.772 1.00 0.00 C ATOM 339 CZ PHE A 21 16.021 -11.875 -16.254 1.00 0.00 C ATOM 0 H PHE A 21 16.099 -16.767 -16.195 1.00 0.00 H new ATOM 0 HA PHE A 21 18.769 -15.891 -15.503 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.190 -16.053 -13.878 1.00 0.00 H new ATOM 0 HB3 PHE A 21 17.677 -15.315 -13.316 1.00 0.00 H new ATOM 0 HD1 PHE A 21 18.760 -13.630 -15.260 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.599 -14.571 -14.737 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.139 -11.542 -16.438 1.00 0.00 H new ATOM 0 HE2 PHE A 21 13.982 -12.474 -15.912 1.00 0.00 H new ATOM 0 HZ PHE A 21 15.752 -10.965 -16.769 1.00 0.00 H new ATOM 349 N GLY A 22 17.482 -18.355 -13.669 1.00 0.00 N ATOM 350 CA GLY A 22 17.869 -19.553 -12.925 1.00 0.00 C ATOM 351 C GLY A 22 17.357 -19.494 -11.475 1.00 0.00 C ATOM 352 O GLY A 22 17.361 -18.422 -10.869 1.00 0.00 O ATOM 0 H GLY A 22 16.499 -18.096 -13.580 1.00 0.00 H new ATOM 0 HA2 GLY A 22 17.468 -20.438 -13.420 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.955 -19.651 -12.927 1.00 0.00 H new ATOM 356 N PRO A 23 16.929 -20.604 -10.891 1.00 0.00 N ATOM 357 CA PRO A 23 16.450 -20.611 -9.481 1.00 0.00 C ATOM 358 C PRO A 23 17.604 -20.466 -8.502 1.00 0.00 C ATOM 359 O PRO A 23 17.427 -20.036 -7.367 1.00 0.00 O ATOM 360 CB PRO A 23 15.751 -21.978 -9.292 1.00 0.00 C ATOM 361 CG PRO A 23 15.865 -22.705 -10.602 1.00 0.00 C ATOM 362 CD PRO A 23 16.870 -21.951 -11.480 1.00 0.00 C ATOM 0 HA PRO A 23 15.779 -19.774 -9.288 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.223 -22.547 -8.491 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.706 -21.843 -9.014 1.00 0.00 H new ATOM 0 HG2 PRO A 23 16.196 -23.731 -10.440 1.00 0.00 H new ATOM 0 HG3 PRO A 23 14.894 -22.757 -11.094 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.848 -22.433 -11.469 1.00 0.00 H new ATOM 0 HD3 PRO A 23 16.543 -21.917 -12.519 1.00 0.00 H new ATOM 422 N PRO A 27 18.760 -16.493 -5.432 1.00 0.00 N ATOM 423 CA PRO A 27 19.280 -16.617 -4.039 1.00 0.00 C ATOM 424 C PRO A 27 20.650 -15.951 -3.901 1.00 0.00 C ATOM 425 O PRO A 27 20.901 -15.204 -2.957 1.00 0.00 O ATOM 426 CB PRO A 27 19.354 -18.137 -3.806 1.00 0.00 C ATOM 427 CG PRO A 27 18.466 -18.730 -4.847 1.00 0.00 C ATOM 428 CD PRO A 27 18.598 -17.813 -6.051 1.00 0.00 C ATOM 0 HA PRO A 27 18.648 -16.119 -3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 27 20.376 -18.502 -3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 27 19.017 -18.400 -2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 27 18.771 -19.748 -5.092 1.00 0.00 H new ATOM 0 HG3 PRO A 27 17.433 -18.781 -4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 27 19.455 -18.078 -6.670 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.717 -17.855 -6.691 1.00 0.00 H new ATOM 436 N GLU A 28 21.524 -16.232 -4.865 1.00 0.00 N ATOM 437 CA GLU A 28 22.869 -15.669 -4.876 1.00 0.00 C ATOM 438 C GLU A 28 22.828 -14.164 -5.115 1.00 0.00 C ATOM 439 O GLU A 28 23.542 -13.399 -4.467 1.00 0.00 O ATOM 440 CB GLU A 28 23.693 -16.361 -5.964 1.00 0.00 C ATOM 441 CG GLU A 28 25.086 -15.745 -6.018 1.00 0.00 C ATOM 442 CD GLU A 28 25.965 -16.510 -7.002 1.00 0.00 C ATOM 443 OE1 GLU A 28 25.587 -17.609 -7.375 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.004 -15.986 -7.368 1.00 0.00 O ATOM 0 H GLU A 28 21.322 -16.849 -5.651 1.00 0.00 H new ATOM 0 HA GLU A 28 23.333 -15.837 -3.904 1.00 0.00 H new ATOM 0 HB2 GLU A 28 23.764 -17.429 -5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.200 -16.256 -6.930 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.017 -14.699 -6.318 1.00 0.00 H new ATOM 0 HG3 GLU A 28 25.538 -15.763 -5.026 1.00 0.00 H new ATOM 451 N ILE A 29 21.991 -13.755 -6.049 1.00 0.00 N ATOM 452 CA ILE A 29 21.851 -12.346 -6.385 1.00 0.00 C ATOM 453 C ILE A 29 21.279 -11.570 -5.203 1.00 0.00 C ATOM 454 O ILE A 29 21.740 -10.473 -4.887 1.00 0.00 O ATOM 455 CB ILE A 29 20.920 -12.212 -7.589 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.596 -12.824 -8.822 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.623 -10.732 -7.849 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.539 -13.160 -9.878 1.00 0.00 C ATOM 0 H ILE A 29 21.394 -14.379 -6.592 1.00 0.00 H new ATOM 0 HA ILE A 29 22.832 -11.936 -6.625 1.00 0.00 H new ATOM 0 HB ILE A 29 19.986 -12.735 -7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.325 -12.126 -9.233 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.141 -13.725 -8.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.959 -10.640 -8.708 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.144 -10.297 -6.972 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.555 -10.204 -8.052 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.024 -13.595 -10.752 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.827 -13.874 -9.465 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.013 -12.250 -10.169 1.00 0.00 H new ATOM 470 N GLY A 30 20.272 -12.145 -4.556 1.00 0.00 N ATOM 471 CA GLY A 30 19.647 -11.493 -3.413 1.00 0.00 C ATOM 472 C GLY A 30 20.668 -11.259 -2.310 1.00 0.00 C ATOM 473 O GLY A 30 20.708 -10.190 -1.702 1.00 0.00 O ATOM 0 H GLY A 30 19.874 -13.052 -4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.212 -10.542 -3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.831 -12.110 -3.036 1.00 0.00 H new ATOM 477 N ARG A 31 21.497 -12.265 -2.059 1.00 0.00 N ATOM 478 CA ARG A 31 22.522 -12.162 -1.034 1.00 0.00 C ATOM 479 C ARG A 31 23.516 -11.076 -1.388 1.00 0.00 C ATOM 480 O ARG A 31 23.887 -10.254 -0.552 1.00 0.00 O ATOM 481 CB ARG A 31 23.274 -13.475 -0.971 1.00 0.00 C ATOM 482 CG ARG A 31 22.387 -14.557 -0.366 1.00 0.00 C ATOM 483 CD ARG A 31 22.982 -15.913 -0.687 1.00 0.00 C ATOM 484 NE ARG A 31 22.443 -16.934 0.204 1.00 0.00 N ATOM 485 CZ ARG A 31 22.831 -17.009 1.473 1.00 0.00 C ATOM 486 NH1 ARG A 31 23.720 -16.171 1.933 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.326 -17.921 2.259 1.00 0.00 N ATOM 0 H ARG A 31 21.478 -13.158 -2.551 1.00 0.00 H new ATOM 0 HA ARG A 31 22.047 -11.928 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 31 23.590 -13.770 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.177 -13.357 -0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 31 22.312 -14.424 0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 31 21.376 -14.484 -0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 31 22.765 -16.175 -1.723 1.00 0.00 H new ATOM 0 HD3 ARG A 31 24.067 -15.873 -0.589 1.00 0.00 H new ATOM 0 HE ARG A 31 21.758 -17.601 -0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 31 24.116 -15.460 1.319 1.00 0.00 H new ATOM 0 HH12 ARG A 31 24.018 -16.228 2.907 1.00 0.00 H new ATOM 0 HH21 ARG A 31 21.633 -18.577 1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 31 22.625 -17.977 3.233 1.00 0.00 H new ATOM 501 N ALA A 32 23.955 -11.097 -2.636 1.00 0.00 N ATOM 502 CA ALA A 32 24.925 -10.119 -3.093 1.00 0.00 C ATOM 503 C ALA A 32 24.337 -8.720 -2.978 1.00 0.00 C ATOM 504 O ALA A 32 24.960 -7.814 -2.425 1.00 0.00 O ATOM 505 CB ALA A 32 25.310 -10.399 -4.545 1.00 0.00 C ATOM 0 H ALA A 32 23.659 -11.772 -3.342 1.00 0.00 H new ATOM 0 HA ALA A 32 25.817 -10.188 -2.471 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.038 -9.659 -4.877 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.745 -11.396 -4.620 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.422 -10.342 -5.174 1.00 0.00 H new ATOM 511 N ALA A 33 23.116 -8.562 -3.477 1.00 0.00 N ATOM 512 CA ALA A 33 22.430 -7.281 -3.396 1.00 0.00 C ATOM 513 C ALA A 33 22.152 -6.959 -1.940 1.00 0.00 C ATOM 514 O ALA A 33 22.052 -5.797 -1.548 1.00 0.00 O ATOM 515 CB ALA A 33 21.101 -7.343 -4.159 1.00 0.00 C ATOM 0 H ALA A 33 22.585 -9.301 -3.939 1.00 0.00 H new ATOM 0 HA ALA A 33 23.060 -6.510 -3.839 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.597 -6.379 -4.091 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.293 -7.579 -5.206 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.467 -8.115 -3.723 1.00 0.00 H new ATOM 521 N GLY A 34 21.997 -8.015 -1.152 1.00 0.00 N ATOM 522 CA GLY A 34 21.691 -7.859 0.252 1.00 0.00 C ATOM 523 C GLY A 34 22.727 -6.979 0.945 1.00 0.00 C ATOM 524 O GLY A 34 22.382 -6.107 1.742 1.00 0.00 O ATOM 0 H GLY A 34 22.079 -8.982 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.701 -7.418 0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 34 21.661 -8.837 0.732 1.00 0.00 H new ATOM 528 N ARG A 35 23.997 -7.216 0.633 1.00 0.00 N ATOM 529 CA ARG A 35 25.078 -6.439 1.229 1.00 0.00 C ATOM 530 C ARG A 35 25.020 -4.992 0.763 1.00 0.00 C ATOM 531 O ARG A 35 25.220 -4.068 1.545 1.00 0.00 O ATOM 532 CB ARG A 35 26.431 -7.049 0.849 1.00 0.00 C ATOM 533 CG ARG A 35 26.333 -8.578 0.871 1.00 0.00 C ATOM 534 CD ARG A 35 25.707 -9.046 2.191 1.00 0.00 C ATOM 535 NE ARG A 35 26.101 -10.419 2.483 1.00 0.00 N ATOM 536 CZ ARG A 35 25.604 -11.068 3.531 1.00 0.00 C ATOM 537 NH1 ARG A 35 24.742 -10.477 4.315 1.00 0.00 N ATOM 538 NH2 ARG A 35 25.976 -12.294 3.778 1.00 0.00 N ATOM 0 H ARG A 35 24.302 -7.934 -0.024 1.00 0.00 H new ATOM 0 HA ARG A 35 24.961 -6.462 2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.729 -6.708 -0.143 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.200 -6.714 1.545 1.00 0.00 H new ATOM 0 HG2 ARG A 35 25.731 -8.924 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.324 -9.016 0.754 1.00 0.00 H new ATOM 0 HD2 ARG A 35 26.022 -8.390 3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 35 24.621 -8.978 2.130 1.00 0.00 H new ATOM 0 HE ARG A 35 26.769 -10.889 1.873 1.00 0.00 H new ATOM 0 HH11 ARG A 35 24.451 -9.519 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 35 24.360 -10.974 5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 35 26.649 -12.756 3.166 1.00 0.00 H new ATOM 0 HH22 ARG A 35 25.594 -12.791 4.583 1.00 0.00 H new ATOM 552 N THR A 36 24.731 -4.824 -0.518 1.00 0.00 N ATOM 553 CA THR A 36 24.630 -3.506 -1.131 1.00 0.00 C ATOM 554 C THR A 36 23.476 -2.715 -0.513 1.00 0.00 C ATOM 555 O THR A 36 23.591 -1.517 -0.258 1.00 0.00 O ATOM 556 CB THR A 36 24.410 -3.694 -2.641 1.00 0.00 C ATOM 557 OG1 THR A 36 25.655 -3.978 -3.263 1.00 0.00 O ATOM 558 CG2 THR A 36 23.790 -2.443 -3.267 1.00 0.00 C ATOM 0 H THR A 36 24.560 -5.596 -1.163 1.00 0.00 H new ATOM 0 HA THR A 36 25.546 -2.942 -0.957 1.00 0.00 H new ATOM 0 HB THR A 36 23.720 -4.524 -2.793 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.519 -4.100 -4.226 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.646 -2.604 -4.335 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.828 -2.240 -2.797 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.455 -1.593 -3.115 1.00 0.00 H new ATOM 566 N LEU A 37 22.362 -3.391 -0.301 1.00 0.00 N ATOM 567 CA LEU A 37 21.187 -2.750 0.262 1.00 0.00 C ATOM 568 C LEU A 37 21.468 -2.245 1.675 1.00 0.00 C ATOM 569 O LEU A 37 20.987 -1.187 2.079 1.00 0.00 O ATOM 570 CB LEU A 37 20.032 -3.741 0.283 1.00 0.00 C ATOM 571 CG LEU A 37 19.460 -3.902 -1.143 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.836 -5.289 -1.300 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.383 -2.838 -1.403 1.00 0.00 C ATOM 0 H LEU A 37 22.246 -4.383 -0.510 1.00 0.00 H new ATOM 0 HA LEU A 37 20.923 -1.893 -0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.374 -4.705 0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.253 -3.392 0.961 1.00 0.00 H new ATOM 0 HG LEU A 37 20.273 -3.781 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.435 -5.395 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.596 -6.051 -1.130 1.00 0.00 H new ATOM 0 HD13 LEU A 37 18.032 -5.410 -0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.986 -2.960 -2.411 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.576 -2.953 -0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 37 18.821 -1.845 -1.304 1.00 0.00 H new ATOM 585 N LEU A 38 22.242 -3.014 2.422 1.00 0.00 N ATOM 586 CA LEU A 38 22.579 -2.641 3.792 1.00 0.00 C ATOM 587 C LEU A 38 23.278 -1.297 3.796 1.00 0.00 C ATOM 588 O LEU A 38 23.111 -0.492 4.702 1.00 0.00 O ATOM 589 CB LEU A 38 23.499 -3.693 4.418 1.00 0.00 C ATOM 590 CG LEU A 38 22.686 -4.935 4.800 1.00 0.00 C ATOM 591 CD1 LEU A 38 23.641 -6.055 5.233 1.00 0.00 C ATOM 592 CD2 LEU A 38 21.710 -4.610 5.955 1.00 0.00 C ATOM 0 H LEU A 38 22.648 -3.896 2.109 1.00 0.00 H new ATOM 0 HA LEU A 38 21.660 -2.580 4.375 1.00 0.00 H new ATOM 0 HB2 LEU A 38 24.286 -3.965 3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.988 -3.282 5.301 1.00 0.00 H new ATOM 0 HG LEU A 38 22.107 -5.257 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 38 23.065 -6.939 5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 38 24.313 -6.299 4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 38 24.225 -5.724 6.092 1.00 0.00 H new ATOM 0 HD21 LEU A 38 21.141 -5.503 6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 38 22.275 -4.276 6.825 1.00 0.00 H new ATOM 0 HD23 LEU A 38 21.025 -3.822 5.642 1.00 0.00 H new ATOM 604 N GLU A 39 24.084 -1.071 2.786 1.00 0.00 N ATOM 605 CA GLU A 39 24.817 0.175 2.679 1.00 0.00 C ATOM 606 C GLU A 39 23.874 1.310 2.270 1.00 0.00 C ATOM 607 O GLU A 39 24.155 2.481 2.521 1.00 0.00 O ATOM 608 CB GLU A 39 25.964 0.036 1.662 1.00 0.00 C ATOM 609 CG GLU A 39 26.310 -1.433 1.489 1.00 0.00 C ATOM 610 CD GLU A 39 27.628 -1.580 0.733 1.00 0.00 C ATOM 611 OE1 GLU A 39 28.162 -0.568 0.312 1.00 0.00 O ATOM 612 OE2 GLU A 39 28.083 -2.703 0.587 1.00 0.00 O ATOM 0 H GLU A 39 24.251 -1.730 2.026 1.00 0.00 H new ATOM 0 HA GLU A 39 25.246 0.413 3.652 1.00 0.00 H new ATOM 0 HB2 GLU A 39 25.670 0.467 0.705 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.838 0.589 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 39 26.387 -1.913 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 39 25.513 -1.940 0.946 1.00 0.00 H new ATOM 619 N PHE A 40 22.766 0.954 1.615 1.00 0.00 N ATOM 620 CA PHE A 40 21.812 1.955 1.154 1.00 0.00 C ATOM 621 C PHE A 40 21.125 2.667 2.318 1.00 0.00 C ATOM 622 O PHE A 40 21.081 3.896 2.369 1.00 0.00 O ATOM 623 CB PHE A 40 20.764 1.267 0.251 1.00 0.00 C ATOM 624 CG PHE A 40 20.820 1.798 -1.170 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.749 3.177 -1.403 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.943 0.910 -2.248 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.801 3.669 -2.712 1.00 0.00 C ATOM 628 CE2 PHE A 40 20.996 1.403 -3.558 1.00 0.00 C ATOM 629 CZ PHE A 40 20.925 2.784 -3.789 1.00 0.00 C ATOM 0 H PHE A 40 22.513 -0.009 1.396 1.00 0.00 H new ATOM 0 HA PHE A 40 22.353 2.715 0.590 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.937 0.191 0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.767 1.427 0.661 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.654 3.861 -0.572 1.00 0.00 H new ATOM 0 HD2 PHE A 40 20.997 -0.154 -2.068 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.745 4.733 -2.891 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.091 0.720 -4.389 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.966 3.165 -4.799 1.00 0.00 H new ATOM 639 N LYS A 41 20.580 1.889 3.241 1.00 0.00 N ATOM 640 CA LYS A 41 19.885 2.458 4.384 1.00 0.00 C ATOM 641 C LYS A 41 20.855 3.228 5.266 1.00 0.00 C ATOM 642 O LYS A 41 20.501 4.244 5.863 1.00 0.00 O ATOM 643 CB LYS A 41 19.210 1.359 5.196 1.00 0.00 C ATOM 644 CG LYS A 41 20.237 0.273 5.580 1.00 0.00 C ATOM 645 CD LYS A 41 20.352 0.164 7.106 1.00 0.00 C ATOM 646 CE LYS A 41 21.282 -0.989 7.458 1.00 0.00 C ATOM 647 NZ LYS A 41 20.522 -2.267 7.403 1.00 0.00 N ATOM 0 H LYS A 41 20.605 0.870 3.221 1.00 0.00 H new ATOM 0 HA LYS A 41 19.123 3.144 4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.765 1.783 6.096 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.399 0.915 4.618 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.935 -0.687 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 41 21.210 0.515 5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.736 1.096 7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.368 0.000 7.546 1.00 0.00 H new ATOM 0 HE2 LYS A 41 22.120 -1.021 6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.700 -0.843 8.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 21.113 -3.039 7.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.661 -2.184 7.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.260 -2.473 6.418 1.00 0.00 H new ATOM 661 N SER A 42 22.079 2.731 5.335 1.00 0.00 N ATOM 662 CA SER A 42 23.104 3.369 6.141 1.00 0.00 C ATOM 663 C SER A 42 23.419 4.747 5.573 1.00 0.00 C ATOM 664 O SER A 42 23.626 5.704 6.318 1.00 0.00 O ATOM 665 CB SER A 42 24.359 2.509 6.149 1.00 0.00 C ATOM 666 OG SER A 42 24.134 1.350 6.940 1.00 0.00 O ATOM 0 H SER A 42 22.385 1.891 4.844 1.00 0.00 H new ATOM 0 HA SER A 42 22.743 3.480 7.164 1.00 0.00 H new ATOM 0 HB2 SER A 42 24.623 2.222 5.131 1.00 0.00 H new ATOM 0 HB3 SER A 42 25.199 3.077 6.548 1.00 0.00 H new ATOM 0 HG SER A 42 23.805 0.624 6.370 1.00 0.00 H new ATOM 672 N ALA A 43 23.437 4.843 4.247 1.00 0.00 N ATOM 673 CA ALA A 43 23.701 6.116 3.587 1.00 0.00 C ATOM 674 C ALA A 43 22.519 7.059 3.777 1.00 0.00 C ATOM 675 O ALA A 43 22.692 8.246 4.047 1.00 0.00 O ATOM 676 CB ALA A 43 23.951 5.890 2.093 1.00 0.00 C ATOM 0 H ALA A 43 23.273 4.061 3.613 1.00 0.00 H new ATOM 0 HA ALA A 43 24.589 6.566 4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 43 24.147 6.846 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.812 5.234 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 43 23.072 5.429 1.643 1.00 0.00 H new ATOM 682 N THR A 44 21.317 6.508 3.647 1.00 0.00 N ATOM 683 CA THR A 44 20.093 7.275 3.814 1.00 0.00 C ATOM 684 C THR A 44 19.973 7.809 5.237 1.00 0.00 C ATOM 685 O THR A 44 19.615 8.966 5.448 1.00 0.00 O ATOM 686 CB THR A 44 18.903 6.368 3.480 1.00 0.00 C ATOM 687 OG1 THR A 44 18.721 6.316 2.072 1.00 0.00 O ATOM 688 CG2 THR A 44 17.632 6.865 4.167 1.00 0.00 C ATOM 0 H THR A 44 21.166 5.524 3.424 1.00 0.00 H new ATOM 0 HA THR A 44 20.108 8.134 3.143 1.00 0.00 H new ATOM 0 HB THR A 44 19.113 5.364 3.849 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.961 5.734 1.862 1.00 0.00 H new ATOM 0 HG21 THR A 44 16.801 6.206 3.915 1.00 0.00 H new ATOM 0 HG22 THR A 44 17.779 6.867 5.247 1.00 0.00 H new ATOM 0 HG23 THR A 44 17.408 7.877 3.829 1.00 0.00 H new ATOM 696 N LYS A 45 20.271 6.955 6.201 1.00 0.00 N ATOM 697 CA LYS A 45 20.189 7.341 7.598 1.00 0.00 C ATOM 698 C LYS A 45 21.027 8.578 7.839 1.00 0.00 C ATOM 699 O LYS A 45 20.762 9.358 8.745 1.00 0.00 O ATOM 700 CB LYS A 45 20.697 6.203 8.480 1.00 0.00 C ATOM 701 CG LYS A 45 20.565 6.582 9.983 1.00 0.00 C ATOM 702 CD LYS A 45 21.931 6.538 10.674 1.00 0.00 C ATOM 703 CE LYS A 45 22.352 5.084 10.896 1.00 0.00 C ATOM 704 NZ LYS A 45 23.653 5.053 11.623 1.00 0.00 N ATOM 0 H LYS A 45 20.571 5.993 6.042 1.00 0.00 H new ATOM 0 HA LYS A 45 19.149 7.555 7.847 1.00 0.00 H new ATOM 0 HB2 LYS A 45 20.129 5.295 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 45 21.739 5.988 8.243 1.00 0.00 H new ATOM 0 HG2 LYS A 45 20.137 7.580 10.075 1.00 0.00 H new ATOM 0 HG3 LYS A 45 19.879 5.894 10.478 1.00 0.00 H new ATOM 0 HD2 LYS A 45 22.674 7.052 10.065 1.00 0.00 H new ATOM 0 HD3 LYS A 45 21.883 7.062 11.628 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.590 4.556 11.469 1.00 0.00 H new ATOM 0 HE3 LYS A 45 22.445 4.570 9.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.942 4.066 11.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.377 5.543 11.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 23.549 5.529 12.542 1.00 0.00 H new ATOM 718 N SER A 46 22.053 8.741 7.028 1.00 0.00 N ATOM 719 CA SER A 46 22.940 9.879 7.168 1.00 0.00 C ATOM 720 C SER A 46 22.293 11.158 6.624 1.00 0.00 C ATOM 721 O SER A 46 22.557 12.255 7.118 1.00 0.00 O ATOM 722 CB SER A 46 24.244 9.590 6.425 1.00 0.00 C ATOM 723 OG SER A 46 25.290 10.373 6.988 1.00 0.00 O ATOM 0 H SER A 46 22.293 8.104 6.269 1.00 0.00 H new ATOM 0 HA SER A 46 23.144 10.037 8.227 1.00 0.00 H new ATOM 0 HB2 SER A 46 24.489 8.530 6.496 1.00 0.00 H new ATOM 0 HB3 SER A 46 24.131 9.821 5.366 1.00 0.00 H new ATOM 0 HG SER A 46 26.128 10.189 6.514 1.00 0.00 H new