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+ -170:sc= -1.05 (180deg=-1.16) USER MOD Single : A 42 SER OG : rot 87:sc= 0.039 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 -0.781 -18.457 -12.048 1.00 0.00 N ATOM 125 CA GLY A 9 -0.220 -17.985 -13.306 1.00 0.00 C ATOM 126 C GLY A 9 1.171 -17.396 -13.095 1.00 0.00 C ATOM 127 O GLY A 9 2.013 -17.438 -13.992 1.00 0.00 O ATOM 0 HA2 GLY A 9 -0.166 -18.810 -14.017 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.876 -17.231 -13.741 1.00 0.00 H new ATOM 131 N LEU A 10 1.408 -16.843 -11.905 1.00 0.00 N ATOM 132 CA LEU A 10 2.699 -16.245 -11.602 1.00 0.00 C ATOM 133 C LEU A 10 3.809 -17.291 -11.678 1.00 0.00 C ATOM 134 O LEU A 10 4.882 -17.028 -12.214 1.00 0.00 O ATOM 135 CB LEU A 10 2.656 -15.622 -10.202 1.00 0.00 C ATOM 136 CG LEU A 10 3.808 -14.619 -10.013 1.00 0.00 C ATOM 137 CD1 LEU A 10 3.533 -13.783 -8.756 1.00 0.00 C ATOM 138 CD2 LEU A 10 5.161 -15.356 -9.877 1.00 0.00 C ATOM 0 H LEU A 10 0.728 -16.799 -11.146 1.00 0.00 H new ATOM 0 HA LEU A 10 2.911 -15.470 -12.338 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.701 -15.118 -10.053 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.724 -16.406 -9.448 1.00 0.00 H new ATOM 0 HG LEU A 10 3.867 -13.969 -10.886 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.343 -13.068 -8.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.592 -13.246 -8.875 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.469 -14.440 -7.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.961 -14.627 -9.744 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.128 -16.020 -9.013 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.349 -15.941 -10.777 1.00 0.00 H new ATOM 150 N ILE A 11 3.539 -18.478 -11.149 1.00 0.00 N ATOM 151 CA ILE A 11 4.527 -19.552 -11.155 1.00 0.00 C ATOM 152 C ILE A 11 4.902 -19.932 -12.584 1.00 0.00 C ATOM 153 O ILE A 11 6.077 -20.092 -12.885 1.00 0.00 O ATOM 154 CB ILE A 11 3.955 -20.775 -10.402 1.00 0.00 C ATOM 155 CG1 ILE A 11 4.084 -20.560 -8.888 1.00 0.00 C ATOM 156 CG2 ILE A 11 4.715 -22.050 -10.789 1.00 0.00 C ATOM 157 CD1 ILE A 11 3.512 -19.194 -8.509 1.00 0.00 C ATOM 0 H ILE A 11 2.650 -18.722 -10.713 1.00 0.00 H new ATOM 0 HA ILE A 11 5.431 -19.209 -10.652 1.00 0.00 H new ATOM 0 HB ILE A 11 2.906 -20.886 -10.675 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.554 -21.348 -8.353 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.131 -20.622 -8.590 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.298 -22.900 -10.249 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.619 -22.219 -11.862 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.768 -21.938 -10.532 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.606 -19.046 -7.433 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.062 -18.412 -9.032 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.460 -19.149 -8.791 1.00 0.00 H new ATOM 169 N LEU A 12 3.917 -20.071 -13.455 1.00 0.00 N ATOM 170 CA LEU A 12 4.189 -20.447 -14.833 1.00 0.00 C ATOM 171 C LEU A 12 5.119 -19.430 -15.473 1.00 0.00 C ATOM 172 O LEU A 12 6.092 -19.800 -16.121 1.00 0.00 O ATOM 173 CB LEU A 12 2.871 -20.505 -15.600 1.00 0.00 C ATOM 174 CG LEU A 12 3.103 -20.963 -17.044 1.00 0.00 C ATOM 175 CD1 LEU A 12 3.663 -22.396 -17.064 1.00 0.00 C ATOM 176 CD2 LEU A 12 1.766 -20.915 -17.792 1.00 0.00 C ATOM 0 H LEU A 12 2.931 -19.931 -13.236 1.00 0.00 H new ATOM 0 HA LEU A 12 4.671 -21.424 -14.859 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.185 -21.190 -15.102 1.00 0.00 H new ATOM 0 HB3 LEU A 12 2.399 -19.522 -15.596 1.00 0.00 H new ATOM 0 HG LEU A 12 3.825 -20.305 -17.527 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.823 -22.710 -18.096 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.610 -22.424 -16.525 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.953 -23.071 -16.586 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.914 -21.238 -18.822 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.051 -21.577 -17.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.381 -19.895 -17.783 1.00 0.00 H new ATOM 188 N ILE A 13 4.834 -18.155 -15.252 1.00 0.00 N ATOM 189 CA ILE A 13 5.673 -17.083 -15.776 1.00 0.00 C ATOM 190 C ILE A 13 7.034 -17.110 -15.105 1.00 0.00 C ATOM 191 O ILE A 13 8.062 -16.887 -15.744 1.00 0.00 O ATOM 192 CB ILE A 13 4.999 -15.719 -15.535 1.00 0.00 C ATOM 193 CG1 ILE A 13 3.907 -15.498 -16.592 1.00 0.00 C ATOM 194 CG2 ILE A 13 6.037 -14.587 -15.615 1.00 0.00 C ATOM 195 CD1 ILE A 13 3.053 -14.287 -16.209 1.00 0.00 C ATOM 0 H ILE A 13 4.029 -17.836 -14.714 1.00 0.00 H new ATOM 0 HA ILE A 13 5.803 -17.232 -16.848 1.00 0.00 H new ATOM 0 HB ILE A 13 4.554 -15.713 -14.540 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.361 -15.340 -17.570 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.280 -16.386 -16.672 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.545 -13.630 -15.443 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.804 -14.743 -14.857 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.498 -14.585 -16.603 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.280 -14.134 -16.962 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.586 -14.463 -15.240 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.684 -13.400 -16.152 1.00 0.00 H new ATOM 207 N PHE A 14 7.026 -17.340 -13.809 1.00 0.00 N ATOM 208 CA PHE A 14 8.254 -17.344 -13.053 1.00 0.00 C ATOM 209 C PHE A 14 9.216 -18.373 -13.620 1.00 0.00 C ATOM 210 O PHE A 14 10.410 -18.116 -13.761 1.00 0.00 O ATOM 211 CB PHE A 14 7.950 -17.644 -11.587 1.00 0.00 C ATOM 212 CG PHE A 14 9.050 -17.107 -10.700 1.00 0.00 C ATOM 213 CD1 PHE A 14 9.283 -15.728 -10.640 1.00 0.00 C ATOM 214 CD2 PHE A 14 9.838 -17.982 -9.944 1.00 0.00 C ATOM 215 CE1 PHE A 14 10.305 -15.223 -9.827 1.00 0.00 C ATOM 216 CE2 PHE A 14 10.859 -17.478 -9.130 1.00 0.00 C ATOM 217 CZ PHE A 14 11.093 -16.099 -9.073 1.00 0.00 C ATOM 0 H PHE A 14 6.185 -17.526 -13.262 1.00 0.00 H new ATOM 0 HA PHE A 14 8.724 -16.363 -13.123 1.00 0.00 H new ATOM 0 HB2 PHE A 14 6.997 -17.195 -11.307 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.850 -18.720 -11.442 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.673 -15.052 -11.222 1.00 0.00 H new ATOM 0 HD2 PHE A 14 9.658 -19.046 -9.989 1.00 0.00 H new ATOM 0 HE1 PHE A 14 10.485 -14.159 -9.782 1.00 0.00 H new ATOM 0 HE2 PHE A 14 11.466 -18.153 -8.546 1.00 0.00 H new ATOM 0 HZ PHE A 14 11.883 -15.711 -8.446 1.00 0.00 H new ATOM 227 N VAL A 15 8.676 -19.537 -13.942 1.00 0.00 N ATOM 228 CA VAL A 15 9.474 -20.620 -14.495 1.00 0.00 C ATOM 229 C VAL A 15 10.203 -20.148 -15.740 1.00 0.00 C ATOM 230 O VAL A 15 11.379 -20.438 -15.933 1.00 0.00 O ATOM 231 CB VAL A 15 8.558 -21.787 -14.856 1.00 0.00 C ATOM 232 CG1 VAL A 15 9.420 -22.984 -15.283 1.00 0.00 C ATOM 233 CG2 VAL A 15 7.669 -22.151 -13.639 1.00 0.00 C ATOM 0 H VAL A 15 7.686 -19.757 -13.830 1.00 0.00 H new ATOM 0 HA VAL A 15 10.207 -20.939 -13.754 1.00 0.00 H new ATOM 0 HB VAL A 15 7.904 -21.509 -15.683 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.774 -23.823 -15.543 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.023 -22.708 -16.148 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.076 -23.272 -14.461 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.017 -22.984 -13.901 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.302 -22.436 -12.798 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.062 -21.289 -13.361 1.00 0.00 H new ATOM 243 N ILE A 16 9.495 -19.411 -16.577 1.00 0.00 N ATOM 244 CA ILE A 16 10.090 -18.894 -17.810 1.00 0.00 C ATOM 245 C ILE A 16 11.393 -18.173 -17.499 1.00 0.00 C ATOM 246 O ILE A 16 12.341 -18.218 -18.273 1.00 0.00 O ATOM 247 CB ILE A 16 9.138 -17.919 -18.496 1.00 0.00 C ATOM 248 CG1 ILE A 16 7.765 -18.575 -18.677 1.00 0.00 C ATOM 249 CG2 ILE A 16 9.705 -17.510 -19.857 1.00 0.00 C ATOM 250 CD1 ILE A 16 7.891 -19.911 -19.420 1.00 0.00 C ATOM 0 H ILE A 16 8.518 -19.156 -16.434 1.00 0.00 H new ATOM 0 HA ILE A 16 10.283 -19.737 -18.473 1.00 0.00 H new ATOM 0 HB ILE A 16 9.028 -17.030 -17.876 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.304 -18.738 -17.703 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.108 -17.906 -19.233 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.021 -16.814 -20.342 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.673 -17.030 -19.718 1.00 0.00 H new ATOM 0 HG23 ILE A 16 9.825 -18.395 -20.482 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.903 -20.357 -19.536 1.00 0.00 H new ATOM 0 HD12 ILE A 16 8.330 -19.741 -20.403 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.529 -20.586 -18.850 1.00 0.00 H new ATOM 262 N ALA A 17 11.427 -17.506 -16.364 1.00 0.00 N ATOM 263 CA ALA A 17 12.622 -16.783 -15.950 1.00 0.00 C ATOM 264 C ALA A 17 13.677 -17.764 -15.437 1.00 0.00 C ATOM 265 O ALA A 17 14.877 -17.519 -15.534 1.00 0.00 O ATOM 266 CB ALA A 17 12.251 -15.762 -14.861 1.00 0.00 C ATOM 0 H ALA A 17 10.646 -17.447 -15.710 1.00 0.00 H new ATOM 0 HA ALA A 17 13.040 -16.250 -16.804 1.00 0.00 H new ATOM 0 HB1 ALA A 17 13.145 -15.220 -14.550 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.519 -15.058 -15.257 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.826 -16.283 -14.003 1.00 0.00 H new ATOM 272 N LEU A 18 13.210 -18.862 -14.871 1.00 0.00 N ATOM 273 CA LEU A 18 14.097 -19.873 -14.323 1.00 0.00 C ATOM 274 C LEU A 18 14.862 -20.613 -15.408 1.00 0.00 C ATOM 275 O LEU A 18 16.047 -20.905 -15.246 1.00 0.00 O ATOM 276 CB LEU A 18 13.283 -20.866 -13.497 1.00 0.00 C ATOM 277 CG LEU A 18 12.580 -20.186 -12.306 1.00 0.00 C ATOM 278 CD1 LEU A 18 12.199 -21.253 -11.297 1.00 0.00 C ATOM 279 CD2 LEU A 18 13.481 -19.167 -11.623 1.00 0.00 C ATOM 0 H LEU A 18 12.217 -19.077 -14.778 1.00 0.00 H new ATOM 0 HA LEU A 18 14.830 -19.368 -13.694 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.538 -21.343 -14.134 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.939 -21.655 -13.129 1.00 0.00 H new ATOM 0 HG LEU A 18 11.701 -19.662 -12.682 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.700 -20.788 -10.447 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.526 -21.972 -11.764 1.00 0.00 H new ATOM 0 HD13 LEU A 18 13.097 -21.767 -10.954 1.00 0.00 H new ATOM 0 HD21 LEU A 18 12.948 -18.711 -10.789 1.00 0.00 H new ATOM 0 HD22 LEU A 18 14.377 -19.665 -11.252 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.765 -18.395 -12.338 1.00 0.00 H new ATOM 291 N ILE A 19 14.197 -20.930 -16.503 1.00 0.00 N ATOM 292 CA ILE A 19 14.869 -21.655 -17.571 1.00 0.00 C ATOM 293 C ILE A 19 16.078 -20.850 -18.040 1.00 0.00 C ATOM 294 O ILE A 19 17.184 -21.376 -18.175 1.00 0.00 O ATOM 295 CB ILE A 19 13.883 -21.933 -18.728 1.00 0.00 C ATOM 296 CG1 ILE A 19 13.803 -20.725 -19.684 1.00 0.00 C ATOM 297 CG2 ILE A 19 12.489 -22.218 -18.142 1.00 0.00 C ATOM 298 CD1 ILE A 19 12.630 -20.892 -20.655 1.00 0.00 C ATOM 0 H ILE A 19 13.217 -20.705 -16.677 1.00 0.00 H new ATOM 0 HA ILE A 19 15.220 -22.619 -17.204 1.00 0.00 H new ATOM 0 HB ILE A 19 14.237 -22.795 -19.293 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.681 -19.806 -19.110 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.735 -20.631 -20.242 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.787 -22.415 -18.952 1.00 0.00 H new ATOM 0 HG22 ILE A 19 12.541 -23.088 -17.487 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.151 -21.353 -17.571 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.586 -20.032 -21.324 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.769 -21.800 -21.241 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.699 -20.962 -20.092 1.00 0.00 H new ATOM 310 N ILE A 20 15.851 -19.564 -18.246 1.00 0.00 N ATOM 311 CA ILE A 20 16.901 -18.650 -18.655 1.00 0.00 C ATOM 312 C ILE A 20 17.836 -18.373 -17.481 1.00 0.00 C ATOM 313 O ILE A 20 19.049 -18.550 -17.592 1.00 0.00 O ATOM 314 CB ILE A 20 16.278 -17.359 -19.188 1.00 0.00 C ATOM 315 CG1 ILE A 20 17.385 -16.342 -19.505 1.00 0.00 C ATOM 316 CG2 ILE A 20 15.278 -16.776 -18.179 1.00 0.00 C ATOM 317 CD1 ILE A 20 16.749 -14.999 -19.795 1.00 0.00 C ATOM 0 H ILE A 20 14.936 -19.126 -18.135 1.00 0.00 H new ATOM 0 HA ILE A 20 17.490 -19.100 -19.454 1.00 0.00 H new ATOM 0 HB ILE A 20 15.732 -17.585 -20.104 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.073 -16.259 -18.664 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.969 -16.676 -20.363 1.00 0.00 H new ATOM 0 HG21 ILE A 20 14.849 -15.858 -18.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 14.483 -17.499 -17.996 1.00 0.00 H new ATOM 0 HG23 ILE A 20 15.792 -16.556 -17.243 1.00 0.00 H new ATOM 0 HD11 ILE A 20 17.527 -14.269 -20.021 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.078 -15.091 -20.649 1.00 0.00 H new ATOM 0 HD13 ILE A 20 16.184 -14.668 -18.924 1.00 0.00 H new ATOM 329 N PHE A 21 17.273 -17.922 -16.360 1.00 0.00 N ATOM 330 CA PHE A 21 18.081 -17.610 -15.188 1.00 0.00 C ATOM 331 C PHE A 21 18.390 -18.863 -14.369 1.00 0.00 C ATOM 332 O PHE A 21 19.506 -19.378 -14.427 1.00 0.00 O ATOM 333 CB PHE A 21 17.382 -16.563 -14.317 1.00 0.00 C ATOM 334 CG PHE A 21 17.032 -15.340 -15.153 1.00 0.00 C ATOM 335 CD1 PHE A 21 18.019 -14.670 -15.903 1.00 0.00 C ATOM 336 CD2 PHE A 21 15.710 -14.876 -15.184 1.00 0.00 C ATOM 337 CE1 PHE A 21 17.677 -13.551 -16.671 1.00 0.00 C ATOM 338 CE2 PHE A 21 15.374 -13.757 -15.955 1.00 0.00 C ATOM 339 CZ PHE A 21 16.357 -13.096 -16.699 1.00 0.00 C ATOM 0 H PHE A 21 16.272 -17.767 -16.242 1.00 0.00 H new ATOM 0 HA PHE A 21 19.028 -17.200 -15.540 1.00 0.00 H new ATOM 0 HB2 PHE A 21 16.477 -16.986 -13.881 1.00 0.00 H new ATOM 0 HB3 PHE A 21 18.030 -16.275 -13.490 1.00 0.00 H new ATOM 0 HD1 PHE A 21 19.040 -15.020 -15.885 1.00 0.00 H new ATOM 0 HD2 PHE A 21 14.948 -15.383 -14.611 1.00 0.00 H new ATOM 0 HE1 PHE A 21 18.436 -13.038 -17.243 1.00 0.00 H new ATOM 0 HE2 PHE A 21 14.354 -13.403 -15.975 1.00 0.00 H new ATOM 0 HZ PHE A 21 16.095 -12.234 -17.295 1.00 0.00 H new ATOM 349 N GLY A 22 17.407 -19.358 -13.607 1.00 0.00 N ATOM 350 CA GLY A 22 17.608 -20.555 -12.786 1.00 0.00 C ATOM 351 C GLY A 22 17.415 -20.234 -11.298 1.00 0.00 C ATOM 352 O GLY A 22 17.758 -19.142 -10.848 1.00 0.00 O ATOM 0 H GLY A 22 16.474 -18.952 -13.543 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.906 -21.332 -13.089 1.00 0.00 H new ATOM 0 HA3 GLY A 22 18.611 -20.950 -12.950 1.00 0.00 H new ATOM 356 N PRO A 23 16.882 -21.159 -10.530 1.00 0.00 N ATOM 357 CA PRO A 23 16.652 -20.960 -9.065 1.00 0.00 C ATOM 358 C PRO A 23 17.961 -20.938 -8.284 1.00 0.00 C ATOM 359 O PRO A 23 17.993 -20.541 -7.120 1.00 0.00 O ATOM 360 CB PRO A 23 15.788 -22.162 -8.667 1.00 0.00 C ATOM 361 CG PRO A 23 16.151 -23.219 -9.652 1.00 0.00 C ATOM 362 CD PRO A 23 16.440 -22.495 -10.962 1.00 0.00 C ATOM 0 HA PRO A 23 16.177 -20.004 -8.846 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.997 -22.481 -7.646 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.726 -21.922 -8.715 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.023 -23.781 -9.317 1.00 0.00 H new ATOM 0 HG3 PRO A 23 15.338 -23.934 -9.773 1.00 0.00 H new ATOM 0 HD2 PRO A 23 17.211 -23.005 -11.540 1.00 0.00 H new ATOM 0 HD3 PRO A 23 15.553 -22.439 -11.593 1.00 0.00 H new ATOM 422 N PRO A 27 19.504 -16.890 -5.626 1.00 0.00 N ATOM 423 CA PRO A 27 20.267 -16.926 -4.352 1.00 0.00 C ATOM 424 C PRO A 27 21.545 -16.067 -4.418 1.00 0.00 C ATOM 425 O PRO A 27 21.743 -15.174 -3.596 1.00 0.00 O ATOM 426 CB PRO A 27 20.638 -18.422 -4.194 1.00 0.00 C ATOM 427 CG PRO A 27 19.862 -19.176 -5.239 1.00 0.00 C ATOM 428 CD PRO A 27 18.884 -18.195 -5.876 1.00 0.00 C ATOM 0 HA PRO A 27 19.688 -16.526 -3.520 1.00 0.00 H new ATOM 0 HB2 PRO A 27 21.710 -18.570 -4.327 1.00 0.00 H new ATOM 0 HB3 PRO A 27 20.388 -18.779 -3.195 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.533 -19.591 -5.991 1.00 0.00 H new ATOM 0 HG3 PRO A 27 19.328 -20.014 -4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.762 -18.384 -6.942 1.00 0.00 H new ATOM 0 HD3 PRO A 27 17.894 -18.263 -5.424 1.00 0.00 H new ATOM 436 N GLU A 28 22.404 -16.351 -5.397 1.00 0.00 N ATOM 437 CA GLU A 28 23.655 -15.610 -5.554 1.00 0.00 C ATOM 438 C GLU A 28 23.404 -14.130 -5.839 1.00 0.00 C ATOM 439 O GLU A 28 24.069 -13.262 -5.275 1.00 0.00 O ATOM 440 CB GLU A 28 24.476 -16.246 -6.682 1.00 0.00 C ATOM 441 CG GLU A 28 25.737 -15.422 -6.899 1.00 0.00 C ATOM 442 CD GLU A 28 26.693 -16.122 -7.859 1.00 0.00 C ATOM 443 OE1 GLU A 28 26.502 -17.301 -8.103 1.00 0.00 O ATOM 444 OE2 GLU A 28 27.610 -15.467 -8.328 1.00 0.00 O ATOM 0 H GLU A 28 22.258 -17.085 -6.090 1.00 0.00 H new ATOM 0 HA GLU A 28 24.211 -15.664 -4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 28 24.736 -17.273 -6.426 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.889 -16.285 -7.600 1.00 0.00 H new ATOM 0 HG2 GLU A 28 25.471 -14.442 -7.296 1.00 0.00 H new ATOM 0 HG3 GLU A 28 26.234 -15.254 -5.944 1.00 0.00 H new ATOM 451 N ILE A 29 22.451 -13.854 -6.704 1.00 0.00 N ATOM 452 CA ILE A 29 22.124 -12.478 -7.049 1.00 0.00 C ATOM 453 C ILE A 29 21.557 -11.740 -5.837 1.00 0.00 C ATOM 454 O ILE A 29 21.903 -10.587 -5.578 1.00 0.00 O ATOM 455 CB ILE A 29 21.094 -12.472 -8.173 1.00 0.00 C ATOM 456 CG1 ILE A 29 21.728 -13.023 -9.447 1.00 0.00 C ATOM 457 CG2 ILE A 29 20.613 -11.043 -8.423 1.00 0.00 C ATOM 458 CD1 ILE A 29 20.628 -13.369 -10.452 1.00 0.00 C ATOM 0 H ILE A 29 21.888 -14.558 -7.182 1.00 0.00 H new ATOM 0 HA ILE A 29 23.033 -11.971 -7.373 1.00 0.00 H new ATOM 0 HB ILE A 29 20.246 -13.095 -7.888 1.00 0.00 H new ATOM 0 HG12 ILE A 29 22.409 -12.288 -9.875 1.00 0.00 H new ATOM 0 HG13 ILE A 29 22.319 -13.910 -9.218 1.00 0.00 H new ATOM 0 HG21 ILE A 29 19.877 -11.042 -9.227 1.00 0.00 H new ATOM 0 HG22 ILE A 29 20.158 -10.648 -7.514 1.00 0.00 H new ATOM 0 HG23 ILE A 29 21.460 -10.418 -8.706 1.00 0.00 H new ATOM 0 HD11 ILE A 29 21.078 -13.763 -11.363 1.00 0.00 H new ATOM 0 HD12 ILE A 29 19.965 -14.119 -10.021 1.00 0.00 H new ATOM 0 HD13 ILE A 29 20.056 -12.472 -10.689 1.00 0.00 H new ATOM 470 N GLY A 30 20.671 -12.410 -5.108 1.00 0.00 N ATOM 471 CA GLY A 30 20.050 -11.804 -3.938 1.00 0.00 C ATOM 472 C GLY A 30 21.101 -11.421 -2.909 1.00 0.00 C ATOM 473 O GLY A 30 21.054 -10.334 -2.333 1.00 0.00 O ATOM 0 H GLY A 30 20.369 -13.364 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.487 -10.920 -4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 30 19.338 -12.501 -3.496 1.00 0.00 H new ATOM 477 N ARG A 31 22.051 -12.317 -2.687 1.00 0.00 N ATOM 478 CA ARG A 31 23.115 -12.063 -1.732 1.00 0.00 C ATOM 479 C ARG A 31 23.969 -10.903 -2.194 1.00 0.00 C ATOM 480 O ARG A 31 24.314 -10.018 -1.417 1.00 0.00 O ATOM 481 CB ARG A 31 23.998 -13.289 -1.662 1.00 0.00 C ATOM 482 CG ARG A 31 23.240 -14.436 -1.002 1.00 0.00 C ATOM 483 CD ARG A 31 23.939 -15.738 -1.328 1.00 0.00 C ATOM 484 NE ARG A 31 23.538 -16.784 -0.388 1.00 0.00 N ATOM 485 CZ ARG A 31 22.431 -17.496 -0.580 1.00 0.00 C ATOM 486 NH1 ARG A 31 21.676 -17.261 -1.618 1.00 0.00 N ATOM 487 NH2 ARG A 31 22.096 -18.427 0.272 1.00 0.00 N ATOM 0 H ARG A 31 22.106 -13.222 -3.154 1.00 0.00 H new ATOM 0 HA ARG A 31 22.675 -11.832 -0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.313 -13.579 -2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.902 -13.065 -1.096 1.00 0.00 H new ATOM 0 HG2 ARG A 31 23.200 -14.290 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 31 22.210 -14.462 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 31 23.696 -16.043 -2.346 1.00 0.00 H new ATOM 0 HD3 ARG A 31 25.019 -15.598 -1.286 1.00 0.00 H new ATOM 0 HE ARG A 31 24.118 -16.971 0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 31 21.935 -16.531 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 31 20.827 -17.807 -1.765 1.00 0.00 H new ATOM 0 HH21 ARG A 31 22.683 -18.609 1.086 1.00 0.00 H new ATOM 0 HH22 ARG A 31 21.247 -18.972 0.124 1.00 0.00 H new ATOM 501 N ALA A 32 24.315 -10.929 -3.468 1.00 0.00 N ATOM 502 CA ALA A 32 25.153 -9.883 -4.024 1.00 0.00 C ATOM 503 C ALA A 32 24.442 -8.541 -3.899 1.00 0.00 C ATOM 504 O ALA A 32 25.045 -7.536 -3.523 1.00 0.00 O ATOM 505 CB ALA A 32 25.449 -10.175 -5.497 1.00 0.00 C ATOM 0 H ALA A 32 24.033 -11.653 -4.130 1.00 0.00 H new ATOM 0 HA ALA A 32 26.094 -9.849 -3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 32 26.078 -9.384 -5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 32 25.966 -11.131 -5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 32 24.513 -10.218 -6.055 1.00 0.00 H new ATOM 511 N ALA A 33 23.148 -8.549 -4.187 1.00 0.00 N ATOM 512 CA ALA A 33 22.334 -7.346 -4.078 1.00 0.00 C ATOM 513 C ALA A 33 22.145 -6.979 -2.616 1.00 0.00 C ATOM 514 O ALA A 33 21.929 -5.820 -2.273 1.00 0.00 O ATOM 515 CB ALA A 33 20.959 -7.581 -4.707 1.00 0.00 C ATOM 0 H ALA A 33 22.639 -9.376 -4.498 1.00 0.00 H new ATOM 0 HA ALA A 33 22.843 -6.536 -4.601 1.00 0.00 H new ATOM 0 HB1 ALA A 33 20.359 -6.675 -4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 33 21.079 -7.836 -5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 33 20.458 -8.399 -4.190 1.00 0.00 H new ATOM 521 N GLY A 34 22.181 -7.995 -1.765 1.00 0.00 N ATOM 522 CA GLY A 34 21.964 -7.790 -0.351 1.00 0.00 C ATOM 523 C GLY A 34 22.919 -6.748 0.213 1.00 0.00 C ATOM 524 O GLY A 34 22.497 -5.793 0.858 1.00 0.00 O ATOM 0 H GLY A 34 22.358 -8.963 -2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.935 -7.472 -0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 34 22.098 -8.733 0.179 1.00 0.00 H new ATOM 528 N ARG A 35 24.206 -6.938 -0.038 1.00 0.00 N ATOM 529 CA ARG A 35 25.221 -6.017 0.448 1.00 0.00 C ATOM 530 C ARG A 35 25.052 -4.641 -0.172 1.00 0.00 C ATOM 531 O ARG A 35 25.160 -3.632 0.516 1.00 0.00 O ATOM 532 CB ARG A 35 26.603 -6.581 0.105 1.00 0.00 C ATOM 533 CG ARG A 35 26.981 -7.637 1.132 1.00 0.00 C ATOM 534 CD ARG A 35 25.918 -8.737 1.204 1.00 0.00 C ATOM 535 NE ARG A 35 26.500 -9.964 1.732 1.00 0.00 N ATOM 536 CZ ARG A 35 26.867 -10.059 3.006 1.00 0.00 C ATOM 537 NH1 ARG A 35 26.717 -9.040 3.806 1.00 0.00 N ATOM 538 NH2 ARG A 35 27.378 -11.172 3.455 1.00 0.00 N ATOM 0 H ARG A 35 24.572 -7.723 -0.576 1.00 0.00 H new ATOM 0 HA ARG A 35 25.117 -5.910 1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 35 26.594 -7.016 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 35 27.344 -5.782 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 35 27.945 -8.074 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 35 27.096 -7.172 2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 35 25.093 -8.415 1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 35 25.505 -8.919 0.212 1.00 0.00 H new ATOM 0 HE ARG A 35 26.628 -10.764 1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 35 26.318 -8.170 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 35 26.999 -9.113 4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 35 27.496 -11.968 2.829 1.00 0.00 H new ATOM 0 HH22 ARG A 35 27.660 -11.246 4.432 1.00 0.00 H new ATOM 552 N THR A 36 24.778 -4.614 -1.464 1.00 0.00 N ATOM 553 CA THR A 36 24.583 -3.360 -2.174 1.00 0.00 C ATOM 554 C THR A 36 23.351 -2.645 -1.635 1.00 0.00 C ATOM 555 O THR A 36 23.354 -1.435 -1.426 1.00 0.00 O ATOM 556 CB THR A 36 24.415 -3.653 -3.673 1.00 0.00 C ATOM 557 OG1 THR A 36 25.687 -3.920 -4.246 1.00 0.00 O ATOM 558 CG2 THR A 36 23.766 -2.462 -4.385 1.00 0.00 C ATOM 0 H THR A 36 24.685 -5.447 -2.045 1.00 0.00 H new ATOM 0 HA THR A 36 25.449 -2.715 -2.027 1.00 0.00 H new ATOM 0 HB THR A 36 23.768 -4.522 -3.793 1.00 0.00 H new ATOM 0 HG1 THR A 36 25.582 -4.109 -5.202 1.00 0.00 H new ATOM 0 HG21 THR A 36 23.655 -2.688 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 36 22.785 -2.269 -3.951 1.00 0.00 H new ATOM 0 HG23 THR A 36 24.395 -1.580 -4.266 1.00 0.00 H new ATOM 566 N LEU A 37 22.297 -3.405 -1.436 1.00 0.00 N ATOM 567 CA LEU A 37 21.056 -2.855 -0.937 1.00 0.00 C ATOM 568 C LEU A 37 21.168 -2.485 0.531 1.00 0.00 C ATOM 569 O LEU A 37 20.580 -1.508 0.996 1.00 0.00 O ATOM 570 CB LEU A 37 19.960 -3.871 -1.127 1.00 0.00 C ATOM 571 CG LEU A 37 19.690 -4.041 -2.629 1.00 0.00 C ATOM 572 CD1 LEU A 37 18.926 -5.344 -2.864 1.00 0.00 C ATOM 573 CD2 LEU A 37 18.850 -2.865 -3.170 1.00 0.00 C ATOM 0 H LEU A 37 22.275 -4.409 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 37 20.827 -1.946 -1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 37 20.250 -4.825 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 37 19.053 -3.547 -0.616 1.00 0.00 H new ATOM 0 HG LEU A 37 20.647 -4.063 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 37 18.734 -5.466 -3.930 1.00 0.00 H new ATOM 0 HD12 LEU A 37 19.520 -6.184 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 37 17.979 -5.312 -2.326 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.671 -3.006 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.896 -2.827 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 37 19.389 -1.931 -3.013 1.00 0.00 H new ATOM 585 N LEU A 38 21.925 -3.291 1.244 1.00 0.00 N ATOM 586 CA LEU A 38 22.135 -3.095 2.668 1.00 0.00 C ATOM 587 C LEU A 38 22.732 -1.724 2.922 1.00 0.00 C ATOM 588 O LEU A 38 22.364 -1.050 3.873 1.00 0.00 O ATOM 589 CB LEU A 38 23.090 -4.189 3.161 1.00 0.00 C ATOM 590 CG LEU A 38 23.498 -3.979 4.627 1.00 0.00 C ATOM 591 CD1 LEU A 38 22.379 -4.461 5.552 1.00 0.00 C ATOM 592 CD2 LEU A 38 24.778 -4.774 4.899 1.00 0.00 C ATOM 0 H LEU A 38 22.412 -4.099 0.857 1.00 0.00 H new ATOM 0 HA LEU A 38 21.187 -3.155 3.202 1.00 0.00 H new ATOM 0 HB2 LEU A 38 22.612 -5.163 3.054 1.00 0.00 H new ATOM 0 HB3 LEU A 38 23.982 -4.201 2.535 1.00 0.00 H new ATOM 0 HG LEU A 38 23.674 -2.920 4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 38 22.674 -4.309 6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 38 21.469 -3.896 5.347 1.00 0.00 H new ATOM 0 HD13 LEU A 38 22.195 -5.521 5.378 1.00 0.00 H new ATOM 0 HD21 LEU A 38 25.080 -4.634 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 38 24.595 -5.832 4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 38 25.572 -4.422 4.240 1.00 0.00 H new ATOM 604 N GLU A 39 23.664 -1.319 2.089 1.00 0.00 N ATOM 605 CA GLU A 39 24.285 -0.021 2.262 1.00 0.00 C ATOM 606 C GLU A 39 23.336 1.080 1.788 1.00 0.00 C ATOM 607 O GLU A 39 23.481 2.240 2.177 1.00 0.00 O ATOM 608 CB GLU A 39 25.609 0.053 1.501 1.00 0.00 C ATOM 609 CG GLU A 39 25.376 -0.356 0.064 1.00 0.00 C ATOM 610 CD GLU A 39 26.612 -0.070 -0.780 1.00 0.00 C ATOM 611 OE1 GLU A 39 27.303 0.889 -0.479 1.00 0.00 O ATOM 612 OE2 GLU A 39 26.852 -0.817 -1.715 1.00 0.00 O ATOM 0 H GLU A 39 24.007 -1.859 1.295 1.00 0.00 H new ATOM 0 HA GLU A 39 24.494 0.124 3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 39 26.011 1.065 1.544 1.00 0.00 H new ATOM 0 HB3 GLU A 39 26.346 -0.603 1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 39 25.134 -1.418 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 39 24.520 0.184 -0.340 1.00 0.00 H new ATOM 619 N PHE A 40 22.380 0.719 0.924 1.00 0.00 N ATOM 620 CA PHE A 40 21.440 1.701 0.390 1.00 0.00 C ATOM 621 C PHE A 40 20.558 2.294 1.487 1.00 0.00 C ATOM 622 O PHE A 40 20.394 3.511 1.575 1.00 0.00 O ATOM 623 CB PHE A 40 20.568 1.015 -0.681 1.00 0.00 C ATOM 624 CG PHE A 40 20.618 1.765 -1.993 1.00 0.00 C ATOM 625 CD1 PHE A 40 20.390 3.144 -2.014 1.00 0.00 C ATOM 626 CD2 PHE A 40 20.901 1.079 -3.183 1.00 0.00 C ATOM 627 CE1 PHE A 40 20.442 3.844 -3.225 1.00 0.00 C ATOM 628 CE2 PHE A 40 20.954 1.779 -4.395 1.00 0.00 C ATOM 629 CZ PHE A 40 20.725 3.161 -4.416 1.00 0.00 C ATOM 0 H PHE A 40 22.241 -0.233 0.586 1.00 0.00 H new ATOM 0 HA PHE A 40 22.004 2.524 -0.049 1.00 0.00 H new ATOM 0 HB2 PHE A 40 20.911 -0.009 -0.831 1.00 0.00 H new ATOM 0 HB3 PHE A 40 19.537 0.957 -0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 40 20.174 3.669 -1.096 1.00 0.00 H new ATOM 0 HD2 PHE A 40 21.078 0.014 -3.165 1.00 0.00 H new ATOM 0 HE1 PHE A 40 20.264 4.909 -3.242 1.00 0.00 H new ATOM 0 HE2 PHE A 40 21.171 1.254 -5.313 1.00 0.00 H new ATOM 0 HZ PHE A 40 20.767 3.701 -5.351 1.00 0.00 H new ATOM 639 N LYS A 41 19.984 1.426 2.303 1.00 0.00 N ATOM 640 CA LYS A 41 19.108 1.874 3.371 1.00 0.00 C ATOM 641 C LYS A 41 19.886 2.677 4.403 1.00 0.00 C ATOM 642 O LYS A 41 19.370 3.628 4.989 1.00 0.00 O ATOM 643 CB LYS A 41 18.443 0.672 4.031 1.00 0.00 C ATOM 644 CG LYS A 41 19.511 -0.301 4.565 1.00 0.00 C ATOM 645 CD LYS A 41 19.447 -0.365 6.100 1.00 0.00 C ATOM 646 CE LYS A 41 20.449 -1.393 6.614 1.00 0.00 C ATOM 647 NZ LYS A 41 19.813 -2.740 6.616 1.00 0.00 N ATOM 0 H LYS A 41 20.108 0.415 2.247 1.00 0.00 H new ATOM 0 HA LYS A 41 18.340 2.519 2.945 1.00 0.00 H new ATOM 0 HB2 LYS A 41 17.803 1.005 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.803 0.161 3.312 1.00 0.00 H new ATOM 0 HG2 LYS A 41 19.352 -1.294 4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 41 20.502 0.024 4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 41 19.667 0.615 6.524 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.440 -0.632 6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 41 21.338 -1.399 5.983 1.00 0.00 H new ATOM 0 HE3 LYS A 41 20.774 -1.130 7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 20.426 -3.412 7.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 18.890 -2.688 7.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 19.678 -3.062 5.636 1.00 0.00 H new ATOM 661 N SER A 42 21.131 2.284 4.615 1.00 0.00 N ATOM 662 CA SER A 42 21.988 2.962 5.572 1.00 0.00 C ATOM 663 C SER A 42 22.259 4.386 5.106 1.00 0.00 C ATOM 664 O SER A 42 22.271 5.321 5.905 1.00 0.00 O ATOM 665 CB SER A 42 23.300 2.206 5.710 1.00 0.00 C ATOM 666 OG SER A 42 23.062 0.959 6.351 1.00 0.00 O ATOM 0 H SER A 42 21.571 1.498 4.136 1.00 0.00 H new ATOM 0 HA SER A 42 21.489 2.994 6.540 1.00 0.00 H new ATOM 0 HB2 SER A 42 23.744 2.044 4.728 1.00 0.00 H new ATOM 0 HB3 SER A 42 24.012 2.794 6.288 1.00 0.00 H new ATOM 0 HG SER A 42 22.824 0.286 5.679 1.00 0.00 H new ATOM 672 N ALA A 43 22.458 4.543 3.801 1.00 0.00 N ATOM 673 CA ALA A 43 22.705 5.859 3.232 1.00 0.00 C ATOM 674 C ALA A 43 21.443 6.707 3.332 1.00 0.00 C ATOM 675 O ALA A 43 21.503 7.903 3.605 1.00 0.00 O ATOM 676 CB ALA A 43 23.129 5.727 1.766 1.00 0.00 C ATOM 0 H ALA A 43 22.453 3.780 3.124 1.00 0.00 H new ATOM 0 HA ALA A 43 23.508 6.342 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 43 23.311 6.718 1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 43 24.041 5.133 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 43 22.337 5.236 1.201 1.00 0.00 H new ATOM 682 N THR A 44 20.301 6.059 3.122 1.00 0.00 N ATOM 683 CA THR A 44 19.012 6.724 3.193 1.00 0.00 C ATOM 684 C THR A 44 18.750 7.264 4.595 1.00 0.00 C ATOM 685 O THR A 44 18.271 8.386 4.755 1.00 0.00 O ATOM 686 CB THR A 44 17.927 5.714 2.800 1.00 0.00 C ATOM 687 OG1 THR A 44 17.867 5.605 1.385 1.00 0.00 O ATOM 688 CG2 THR A 44 16.568 6.129 3.358 1.00 0.00 C ATOM 0 H THR A 44 20.247 5.065 2.900 1.00 0.00 H new ATOM 0 HA THR A 44 19.003 7.573 2.509 1.00 0.00 H new ATOM 0 HB THR A 44 18.183 4.744 3.226 1.00 0.00 H new ATOM 0 HG1 THR A 44 17.174 4.958 1.136 1.00 0.00 H new ATOM 0 HG21 THR A 44 15.816 5.397 3.065 1.00 0.00 H new ATOM 0 HG22 THR A 44 16.621 6.180 4.446 1.00 0.00 H new ATOM 0 HG23 THR A 44 16.295 7.107 2.962 1.00 0.00 H new ATOM 696 N LYS A 45 19.055 6.457 5.597 1.00 0.00 N ATOM 697 CA LYS A 45 18.837 6.857 6.977 1.00 0.00 C ATOM 698 C LYS A 45 19.539 8.176 7.242 1.00 0.00 C ATOM 699 O LYS A 45 19.133 8.947 8.103 1.00 0.00 O ATOM 700 CB LYS A 45 19.382 5.780 7.920 1.00 0.00 C ATOM 701 CG LYS A 45 19.371 6.284 9.389 1.00 0.00 C ATOM 702 CD LYS A 45 20.785 6.693 9.831 1.00 0.00 C ATOM 703 CE LYS A 45 21.586 5.456 10.249 1.00 0.00 C ATOM 704 NZ LYS A 45 22.936 5.879 10.717 1.00 0.00 N ATOM 0 H LYS A 45 19.453 5.525 5.482 1.00 0.00 H new ATOM 0 HA LYS A 45 17.768 6.978 7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 45 18.779 4.876 7.835 1.00 0.00 H new ATOM 0 HB3 LYS A 45 20.398 5.514 7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 45 18.695 7.134 9.483 1.00 0.00 H new ATOM 0 HG3 LYS A 45 18.991 5.501 10.045 1.00 0.00 H new ATOM 0 HD2 LYS A 45 21.294 7.207 9.016 1.00 0.00 H new ATOM 0 HD3 LYS A 45 20.725 7.395 10.663 1.00 0.00 H new ATOM 0 HE2 LYS A 45 21.064 4.922 11.043 1.00 0.00 H new ATOM 0 HE3 LYS A 45 21.679 4.768 9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 23.483 5.041 11.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 23.432 6.371 9.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 22.837 6.520 11.530 1.00 0.00 H new ATOM 718 N SER A 46 20.606 8.417 6.506 1.00 0.00 N ATOM 719 CA SER A 46 21.373 9.637 6.674 1.00 0.00 C ATOM 720 C SER A 46 20.661 10.838 6.038 1.00 0.00 C ATOM 721 O SER A 46 20.789 11.968 6.511 1.00 0.00 O ATOM 722 CB SER A 46 22.753 9.449 6.046 1.00 0.00 C ATOM 723 OG SER A 46 23.678 10.331 6.667 1.00 0.00 O ATOM 0 H SER A 46 20.961 7.786 5.787 1.00 0.00 H new ATOM 0 HA SER A 46 21.474 9.842 7.740 1.00 0.00 H new ATOM 0 HB2 SER A 46 23.082 8.417 6.166 1.00 0.00 H new ATOM 0 HB3 SER A 46 22.707 9.647 4.975 1.00 0.00 H new ATOM 0 HG SER A 46 24.564 10.211 6.266 1.00 0.00 H new