USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=11 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 Set 1.1: A 28 CYS SG : rot 167:sc= -1.02 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -2.03 K(o=-7,f=-8.2!) USER MOD Set 1.3: A 48 HIS :FLIP no HE2:sc= -3.92! C(o=-8!,f=-7!) USER MOD Set 2.1: A 17 CYS SG : rot 149:sc= -0.849 USER MOD Set 2.2: A 20 HIS : no HE2:sc= -6.01! C(o=-7.8!,f=-7.4!) USER MOD Set 2.3: A 36 CYS SG : rot -23:sc= -0.92 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.0118 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -4.44! C(o=-8.3!,f=-4.4!) USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= -0.104 (180deg=-0.841) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0899) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.419 K(o=-0.42,f=-1.9!) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -148:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.808 -0.464 3.245 1.00 0.00 N ATOM 169 CA ASP A 15 4.355 -0.503 3.364 1.00 0.00 C ATOM 170 C ASP A 15 3.796 -1.795 2.777 1.00 0.00 C ATOM 171 O ASP A 15 2.788 -1.783 2.070 1.00 0.00 O ATOM 172 CB ASP A 15 3.732 0.703 2.659 1.00 0.00 C ATOM 173 CG ASP A 15 3.890 1.984 3.455 1.00 0.00 C ATOM 174 OD1 ASP A 15 5.038 2.454 3.601 1.00 0.00 O ATOM 175 OD2 ASP A 15 2.866 2.517 3.930 1.00 0.00 O ATOM 0 HA ASP A 15 4.101 -0.467 4.423 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.195 0.827 1.680 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.672 0.513 2.488 1.00 0.00 H new ATOM 180 N HIS A 16 4.459 -2.909 3.074 1.00 0.00 N ATOM 181 CA HIS A 16 4.028 -4.210 2.575 1.00 0.00 C ATOM 182 C HIS A 16 2.840 -4.733 3.377 1.00 0.00 C ATOM 183 O HIS A 16 2.861 -4.735 4.608 1.00 0.00 O ATOM 184 CB HIS A 16 5.182 -5.212 2.639 1.00 0.00 C ATOM 185 CG HIS A 16 6.063 -5.188 1.427 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.526 -6.195 0.650 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.571 -4.025 0.889 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.298 -5.627 -0.334 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.308 -4.317 -0.168 1.00 0.00 N flip ATOM 0 H HIS A 16 5.296 -2.936 3.657 1.00 0.00 H new ATOM 0 HA HIS A 16 3.718 -4.089 1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.786 -5.002 3.522 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.775 -6.216 2.763 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.337 -7.190 0.772 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.394 -3.031 1.272 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.813 -6.165 -1.116 1.00 0.00 H new ATOM 198 N CYS A 17 1.805 -5.177 2.671 1.00 0.00 N ATOM 199 CA CYS A 17 0.608 -5.701 3.315 1.00 0.00 C ATOM 200 C CYS A 17 0.945 -6.899 4.199 1.00 0.00 C ATOM 201 O CYS A 17 1.576 -7.856 3.750 1.00 0.00 O ATOM 202 CB CYS A 17 -0.428 -6.105 2.264 1.00 0.00 C ATOM 203 SG CYS A 17 -2.048 -6.568 2.955 1.00 0.00 S ATOM 0 H CYS A 17 1.772 -5.184 1.652 1.00 0.00 H new ATOM 0 HA CYS A 17 0.191 -4.914 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.565 -5.277 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.037 -6.944 1.688 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.984 -6.270 2.104 1.00 0.00 H new ATOM 208 N ALA A 18 0.521 -6.837 5.457 1.00 0.00 N ATOM 209 CA ALA A 18 0.776 -7.917 6.403 1.00 0.00 C ATOM 210 C ALA A 18 -0.148 -9.102 6.145 1.00 0.00 C ATOM 211 O ALA A 18 -0.105 -10.102 6.862 1.00 0.00 O ATOM 212 CB ALA A 18 0.612 -7.417 7.830 1.00 0.00 C ATOM 0 H ALA A 18 -0.000 -6.051 5.845 1.00 0.00 H new ATOM 0 HA ALA A 18 1.803 -8.255 6.264 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.805 -8.233 8.526 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.318 -6.607 8.015 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.405 -7.051 7.973 1.00 0.00 H new ATOM 218 N ARG A 19 -0.983 -8.983 5.119 1.00 0.00 N ATOM 219 CA ARG A 19 -1.919 -10.045 4.768 1.00 0.00 C ATOM 220 C ARG A 19 -1.463 -10.779 3.511 1.00 0.00 C ATOM 221 O ARG A 19 -1.547 -12.005 3.431 1.00 0.00 O ATOM 222 CB ARG A 19 -3.320 -9.468 4.554 1.00 0.00 C ATOM 223 CG ARG A 19 -4.334 -10.494 4.074 1.00 0.00 C ATOM 224 CD ARG A 19 -5.729 -9.896 3.977 1.00 0.00 C ATOM 225 NE ARG A 19 -6.693 -10.842 3.422 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.210 -11.853 4.111 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.857 -12.049 5.374 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.082 -12.672 3.536 1.00 0.00 N ATOM 0 H ARG A 19 -1.031 -8.162 4.516 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.948 -10.757 5.593 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.671 -9.032 5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.263 -8.658 3.827 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.032 -10.877 3.099 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.347 -11.342 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.058 -9.582 4.967 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.698 -9.003 3.353 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.985 -10.720 2.452 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.187 -11.422 5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.256 -12.826 5.900 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.355 -12.525 2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.479 -13.448 4.066 1.00 0.00 H new ATOM 242 N HIS A 20 -0.979 -10.022 2.532 1.00 0.00 N ATOM 243 CA HIS A 20 -0.508 -10.601 1.279 1.00 0.00 C ATOM 244 C HIS A 20 0.976 -10.316 1.072 1.00 0.00 C ATOM 245 O HIS A 20 1.694 -11.115 0.471 1.00 0.00 O ATOM 246 CB HIS A 20 -1.314 -10.048 0.103 1.00 0.00 C ATOM 247 CG HIS A 20 -2.796 -10.128 0.302 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.567 -9.043 0.660 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.649 -11.173 0.188 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.830 -9.417 0.761 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.907 -10.705 0.478 1.00 0.00 N ATOM 0 H HIS A 20 -0.903 -9.006 2.582 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.648 -11.681 1.331 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.034 -9.008 -0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.047 -10.597 -0.800 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.217 -8.099 0.822 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.389 -12.186 -0.081 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.659 -8.778 1.029 1.00 0.00 H new ATOM 259 N GLY A 21 1.430 -9.172 1.574 1.00 0.00 N ATOM 260 CA GLY A 21 2.827 -8.802 1.434 1.00 0.00 C ATOM 261 C GLY A 21 3.048 -7.783 0.334 1.00 0.00 C ATOM 262 O GLY A 21 4.101 -7.149 0.270 1.00 0.00 O ATOM 0 H GLY A 21 0.856 -8.494 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.189 -8.397 2.379 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.417 -9.694 1.223 1.00 0.00 H new ATOM 266 N GLU A 22 2.055 -7.627 -0.535 1.00 0.00 N ATOM 267 CA GLU A 22 2.148 -6.679 -1.639 1.00 0.00 C ATOM 268 C GLU A 22 2.314 -5.253 -1.120 1.00 0.00 C ATOM 269 O GLU A 22 1.738 -4.882 -0.097 1.00 0.00 O ATOM 270 CB GLU A 22 0.904 -6.770 -2.526 1.00 0.00 C ATOM 271 CG GLU A 22 1.025 -7.794 -3.641 1.00 0.00 C ATOM 272 CD GLU A 22 2.416 -7.839 -4.244 1.00 0.00 C ATOM 273 OE1 GLU A 22 3.005 -6.759 -4.460 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.915 -8.955 -4.500 1.00 0.00 O ATOM 0 H GLU A 22 1.177 -8.145 -0.496 1.00 0.00 H new ATOM 0 HA GLU A 22 3.026 -6.936 -2.231 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.043 -7.021 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.707 -5.791 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.769 -8.780 -3.253 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.302 -7.562 -4.423 1.00 0.00 H new ATOM 281 N LYS A 23 3.105 -4.459 -1.833 1.00 0.00 N ATOM 282 CA LYS A 23 3.347 -3.074 -1.447 1.00 0.00 C ATOM 283 C LYS A 23 2.059 -2.258 -1.510 1.00 0.00 C ATOM 284 O LYS A 23 1.344 -2.284 -2.513 1.00 0.00 O ATOM 285 CB LYS A 23 4.405 -2.446 -2.357 1.00 0.00 C ATOM 286 CG LYS A 23 5.794 -3.034 -2.170 1.00 0.00 C ATOM 287 CD LYS A 23 6.597 -2.986 -3.459 1.00 0.00 C ATOM 288 CE LYS A 23 7.318 -1.656 -3.617 1.00 0.00 C ATOM 289 NZ LYS A 23 6.393 -0.573 -4.055 1.00 0.00 N ATOM 0 H LYS A 23 3.590 -4.751 -2.682 1.00 0.00 H new ATOM 0 HA LYS A 23 3.711 -3.068 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.102 -2.575 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.445 -1.373 -2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.321 -2.484 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.711 -4.066 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.324 -3.798 -3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.933 -3.144 -4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.780 -1.378 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.123 -1.763 -4.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.795 -0.086 -4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.472 -0.985 -4.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.265 0.109 -3.280 1.00 0.00 H new ATOM 303 N LEU A 24 1.770 -1.534 -0.435 1.00 0.00 N ATOM 304 CA LEU A 24 0.569 -0.709 -0.368 1.00 0.00 C ATOM 305 C LEU A 24 0.804 0.649 -1.023 1.00 0.00 C ATOM 306 O LEU A 24 1.432 1.532 -0.437 1.00 0.00 O ATOM 307 CB LEU A 24 0.136 -0.518 1.087 1.00 0.00 C ATOM 308 CG LEU A 24 -0.077 -1.798 1.896 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.080 -1.521 3.383 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.448 -2.391 1.604 1.00 0.00 C ATOM 0 H LEU A 24 2.351 -1.501 0.403 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.224 -1.222 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.888 0.087 1.593 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.792 0.053 1.097 1.00 0.00 H new ATOM 0 HG LEU A 24 0.681 -2.523 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.075 -2.443 3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.083 -1.142 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.655 -0.779 3.695 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.583 -3.301 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.221 -1.670 1.872 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.524 -2.627 0.542 1.00 0.00 H new ATOM 322 N LEU A 25 0.294 0.810 -2.239 1.00 0.00 N ATOM 323 CA LEU A 25 0.446 2.061 -2.973 1.00 0.00 C ATOM 324 C LEU A 25 -0.912 2.696 -3.254 1.00 0.00 C ATOM 325 O LEU A 25 -0.999 3.740 -3.901 1.00 0.00 O ATOM 326 CB LEU A 25 1.190 1.817 -4.288 1.00 0.00 C ATOM 327 CG LEU A 25 2.469 0.985 -4.191 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.924 0.543 -5.573 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.567 1.774 -3.493 1.00 0.00 C ATOM 0 H LEU A 25 -0.228 0.090 -2.737 1.00 0.00 H new ATOM 0 HA LEU A 25 1.027 2.747 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.510 1.321 -4.981 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.441 2.784 -4.725 1.00 0.00 H new ATOM 0 HG LEU A 25 2.257 0.095 -3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.836 -0.048 -5.484 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.144 -0.061 -6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.119 1.420 -6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.470 1.166 -3.433 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.778 2.682 -4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.241 2.040 -2.487 1.00 0.00 H new ATOM 341 N LEU A 26 -1.969 2.061 -2.761 1.00 0.00 N ATOM 342 CA LEU A 26 -3.324 2.565 -2.957 1.00 0.00 C ATOM 343 C LEU A 26 -3.969 2.925 -1.622 1.00 0.00 C ATOM 344 O LEU A 26 -3.643 2.345 -0.587 1.00 0.00 O ATOM 345 CB LEU A 26 -4.177 1.524 -3.684 1.00 0.00 C ATOM 346 CG LEU A 26 -3.592 0.964 -4.981 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.230 -0.374 -5.321 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.781 1.952 -6.122 1.00 0.00 C ATOM 0 H LEU A 26 -1.914 1.196 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.265 3.467 -3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.359 0.693 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.146 1.970 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.523 0.807 -4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.801 -0.757 -6.247 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.042 -1.082 -4.514 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.305 -0.243 -5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.359 1.536 -7.037 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.845 2.141 -6.267 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.275 2.887 -5.881 1.00 0.00 H new ATOM 360 N PHE A 27 -4.888 3.885 -1.655 1.00 0.00 N ATOM 361 CA PHE A 27 -5.580 4.322 -0.448 1.00 0.00 C ATOM 362 C PHE A 27 -7.092 4.200 -0.614 1.00 0.00 C ATOM 363 O PHE A 27 -7.701 4.918 -1.408 1.00 0.00 O ATOM 364 CB PHE A 27 -5.207 5.768 -0.116 1.00 0.00 C ATOM 365 CG PHE A 27 -5.680 6.213 1.238 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.980 6.658 1.421 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.825 6.188 2.328 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.418 7.068 2.666 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.259 6.596 3.575 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.556 7.038 3.744 1.00 0.00 C ATOM 0 H PHE A 27 -5.170 4.375 -2.504 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.269 3.676 0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.124 5.876 -0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.629 6.427 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.658 6.685 0.581 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.808 5.846 2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.434 7.412 2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.584 6.569 4.417 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.896 7.360 4.717 1.00 0.00 H new ATOM 380 N CYS A 28 -7.692 3.286 0.140 1.00 0.00 N ATOM 381 CA CYS A 28 -9.132 3.067 0.078 1.00 0.00 C ATOM 382 C CYS A 28 -9.885 4.199 0.771 1.00 0.00 C ATOM 383 O CYS A 28 -9.531 4.606 1.878 1.00 0.00 O ATOM 384 CB CYS A 28 -9.494 1.728 0.724 1.00 0.00 C ATOM 385 SG CYS A 28 -11.015 0.972 0.065 1.00 0.00 S ATOM 0 H CYS A 28 -7.203 2.684 0.802 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.426 3.048 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.666 1.033 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.609 1.874 1.798 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.087 -0.267 0.452 1.00 0.00 H new ATOM 390 N GLN A 29 -10.923 4.702 0.112 1.00 0.00 N ATOM 391 CA GLN A 29 -11.725 5.787 0.665 1.00 0.00 C ATOM 392 C GLN A 29 -12.859 5.242 1.527 1.00 0.00 C ATOM 393 O GLN A 29 -13.180 5.803 2.574 1.00 0.00 O ATOM 394 CB GLN A 29 -12.295 6.653 -0.460 1.00 0.00 C ATOM 395 CG GLN A 29 -11.312 7.683 -0.993 1.00 0.00 C ATOM 396 CD GLN A 29 -11.298 8.956 -0.170 1.00 0.00 C ATOM 397 OE1 GLN A 29 -10.367 9.204 0.597 1.00 0.00 O ATOM 398 NE2 GLN A 29 -12.333 9.773 -0.326 1.00 0.00 N ATOM 0 H GLN A 29 -11.229 4.376 -0.805 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.078 6.399 1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.612 6.007 -1.279 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.185 7.167 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.311 7.252 -1.006 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.568 7.924 -2.025 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.083 9.528 -0.973 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.378 10.645 0.201 1.00 0.00 H new ATOM 407 N GLU A 30 -13.462 4.145 1.078 1.00 0.00 N ATOM 408 CA GLU A 30 -14.561 3.525 1.809 1.00 0.00 C ATOM 409 C GLU A 30 -14.117 3.106 3.207 1.00 0.00 C ATOM 410 O GLU A 30 -14.872 3.226 4.172 1.00 0.00 O ATOM 411 CB GLU A 30 -15.091 2.311 1.044 1.00 0.00 C ATOM 412 CG GLU A 30 -15.993 2.672 -0.124 1.00 0.00 C ATOM 413 CD GLU A 30 -17.297 3.305 0.321 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.266 4.464 0.784 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.349 2.641 0.206 1.00 0.00 O ATOM 0 H GLU A 30 -13.208 3.668 0.213 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.360 4.261 1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.247 1.729 0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.642 1.671 1.733 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.467 3.360 -0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.208 1.774 -0.703 1.00 0.00 H new ATOM 422 N ASP A 31 -12.888 2.613 3.308 1.00 0.00 N ATOM 423 CA ASP A 31 -12.341 2.176 4.587 1.00 0.00 C ATOM 424 C ASP A 31 -11.322 3.181 5.114 1.00 0.00 C ATOM 425 O ASP A 31 -11.022 3.209 6.307 1.00 0.00 O ATOM 426 CB ASP A 31 -11.692 0.799 4.445 1.00 0.00 C ATOM 427 CG ASP A 31 -12.696 -0.280 4.089 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.289 -0.869 5.017 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.889 -0.537 2.882 1.00 0.00 O ATOM 0 H ASP A 31 -12.251 2.506 2.519 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.162 2.110 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.921 0.842 3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.196 0.536 5.379 1.00 0.00 H new ATOM 434 N GLY A 32 -10.790 4.004 4.216 1.00 0.00 N ATOM 435 CA GLY A 32 -9.809 4.998 4.609 1.00 0.00 C ATOM 436 C GLY A 32 -8.493 4.377 5.035 1.00 0.00 C ATOM 437 O GLY A 32 -7.780 4.929 5.873 1.00 0.00 O ATOM 0 H GLY A 32 -11.021 4.000 3.223 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.633 5.679 3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.209 5.594 5.430 1.00 0.00 H new ATOM 441 N LYS A 33 -8.171 3.225 4.458 1.00 0.00 N ATOM 442 CA LYS A 33 -6.932 2.527 4.781 1.00 0.00 C ATOM 443 C LYS A 33 -6.209 2.086 3.513 1.00 0.00 C ATOM 444 O LYS A 33 -6.838 1.808 2.492 1.00 0.00 O ATOM 445 CB LYS A 33 -7.224 1.310 5.664 1.00 0.00 C ATOM 446 CG LYS A 33 -8.293 0.391 5.098 1.00 0.00 C ATOM 447 CD LYS A 33 -7.686 -0.718 4.256 1.00 0.00 C ATOM 448 CE LYS A 33 -6.996 -1.761 5.122 1.00 0.00 C ATOM 449 NZ LYS A 33 -7.975 -2.605 5.861 1.00 0.00 N ATOM 0 H LYS A 33 -8.751 2.754 3.764 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.286 3.217 5.324 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.304 0.742 5.801 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.537 1.654 6.650 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.869 -0.045 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.988 0.971 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.466 -1.195 3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.968 -0.293 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.369 -2.396 4.496 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.336 -1.264 5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.482 -3.415 6.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.426 -2.040 6.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.702 -2.951 5.202 1.00 0.00 H new ATOM 463 N VAL A 34 -4.883 2.022 3.585 1.00 0.00 N ATOM 464 CA VAL A 34 -4.074 1.612 2.444 1.00 0.00 C ATOM 465 C VAL A 34 -4.202 0.115 2.189 1.00 0.00 C ATOM 466 O VAL A 34 -4.057 -0.695 3.105 1.00 0.00 O ATOM 467 CB VAL A 34 -2.589 1.961 2.654 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.313 3.399 2.239 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.188 1.730 4.103 1.00 0.00 C ATOM 0 H VAL A 34 -4.346 2.249 4.422 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.449 2.158 1.578 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.988 1.305 2.025 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.258 3.627 2.395 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.560 3.527 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.923 4.074 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.136 1.982 4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.795 2.360 4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.346 0.683 4.362 1.00 0.00 H new ATOM 479 N ILE A 35 -4.473 -0.246 0.939 1.00 0.00 N ATOM 480 CA ILE A 35 -4.618 -1.647 0.563 1.00 0.00 C ATOM 481 C ILE A 35 -3.819 -1.964 -0.696 1.00 0.00 C ATOM 482 O ILE A 35 -3.573 -1.088 -1.526 1.00 0.00 O ATOM 483 CB ILE A 35 -6.095 -2.016 0.327 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.651 -1.243 -0.870 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.918 -1.733 1.575 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.033 -1.693 -1.291 1.00 0.00 C ATOM 0 H ILE A 35 -4.597 0.412 0.170 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.232 -2.238 1.393 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.157 -3.082 0.108 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.683 -0.182 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.969 -1.355 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.959 -1.999 1.392 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.533 -2.324 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.852 -0.673 1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.364 -1.102 -2.145 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.004 -2.747 -1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.728 -1.555 -0.463 1.00 0.00 H new ATOM 498 N CYS A 36 -3.416 -3.223 -0.833 1.00 0.00 N ATOM 499 CA CYS A 36 -2.646 -3.658 -1.991 1.00 0.00 C ATOM 500 C CYS A 36 -3.547 -4.330 -3.023 1.00 0.00 C ATOM 501 O CYS A 36 -4.752 -4.472 -2.811 1.00 0.00 O ATOM 502 CB CYS A 36 -1.539 -4.622 -1.561 1.00 0.00 C ATOM 503 SG CYS A 36 -2.141 -6.103 -0.686 1.00 0.00 S ATOM 0 H CYS A 36 -3.610 -3.960 -0.155 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.195 -2.777 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.982 -4.936 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.840 -4.091 -0.915 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.305 -5.855 -0.164 1.00 0.00 H new ATOM 508 N TRP A 37 -2.956 -4.741 -4.139 1.00 0.00 N ATOM 509 CA TRP A 37 -3.705 -5.398 -5.204 1.00 0.00 C ATOM 510 C TRP A 37 -4.535 -6.552 -4.653 1.00 0.00 C ATOM 511 O TRP A 37 -5.747 -6.614 -4.864 1.00 0.00 O ATOM 512 CB TRP A 37 -2.752 -5.910 -6.285 1.00 0.00 C ATOM 513 CG TRP A 37 -1.414 -5.235 -6.265 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.190 -5.841 -6.261 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.166 -3.825 -6.246 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.804 -4.893 -6.240 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.232 -3.648 -6.231 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.988 -2.695 -6.242 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.822 -2.387 -6.211 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.400 -1.444 -6.221 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.006 -1.298 -6.207 1.00 0.00 C ATOM 0 H TRP A 37 -1.960 -4.631 -4.330 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.382 -4.665 -5.644 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.612 -6.983 -6.157 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.211 -5.763 -7.263 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -0.027 -6.909 -6.273 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.806 -5.085 -6.232 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.063 -2.797 -6.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.896 -2.273 -6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.026 -0.564 -6.215 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.423 -0.307 -6.193 1.00 0.00 H new ATOM 532 N LEU A 38 -3.877 -7.464 -3.946 1.00 0.00 N ATOM 533 CA LEU A 38 -4.556 -8.617 -3.364 1.00 0.00 C ATOM 534 C LEU A 38 -5.775 -8.181 -2.557 1.00 0.00 C ATOM 535 O LEU A 38 -6.784 -8.885 -2.507 1.00 0.00 O ATOM 536 CB LEU A 38 -3.594 -9.403 -2.472 1.00 0.00 C ATOM 537 CG LEU A 38 -2.758 -10.478 -3.170 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.643 -11.371 -4.024 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.667 -9.838 -4.016 1.00 0.00 C ATOM 0 H LEU A 38 -2.874 -7.428 -3.762 1.00 0.00 H new ATOM 0 HA LEU A 38 -4.893 -9.258 -4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.915 -8.697 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.171 -9.878 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.283 -11.095 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.031 -12.129 -4.513 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.387 -11.857 -3.393 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.146 -10.768 -4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.082 -10.617 -4.505 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.121 -9.197 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.015 -9.241 -3.378 1.00 0.00 H new ATOM 551 N CYS A 39 -5.675 -7.015 -1.927 1.00 0.00 N ATOM 552 CA CYS A 39 -6.769 -6.484 -1.124 1.00 0.00 C ATOM 553 C CYS A 39 -7.845 -5.864 -2.011 1.00 0.00 C ATOM 554 O CYS A 39 -9.008 -6.263 -1.962 1.00 0.00 O ATOM 555 CB CYS A 39 -6.243 -5.440 -0.136 1.00 0.00 C ATOM 556 SG CYS A 39 -5.414 -6.147 1.323 1.00 0.00 S ATOM 0 H CYS A 39 -4.847 -6.420 -1.957 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.213 -7.310 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.544 -4.784 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.075 -4.820 0.197 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.003 -5.186 2.096 1.00 0.00 H new ATOM 561 N GLU A 40 -7.446 -4.889 -2.821 1.00 0.00 N ATOM 562 CA GLU A 40 -8.377 -4.214 -3.719 1.00 0.00 C ATOM 563 C GLU A 40 -9.175 -5.227 -4.536 1.00 0.00 C ATOM 564 O GLU A 40 -10.363 -5.033 -4.794 1.00 0.00 O ATOM 565 CB GLU A 40 -7.622 -3.268 -4.655 1.00 0.00 C ATOM 566 CG GLU A 40 -8.495 -2.664 -5.742 1.00 0.00 C ATOM 567 CD GLU A 40 -7.790 -1.563 -6.511 1.00 0.00 C ATOM 568 OE1 GLU A 40 -6.715 -1.834 -7.086 1.00 0.00 O ATOM 569 OE2 GLU A 40 -8.314 -0.430 -6.537 1.00 0.00 O ATOM 0 H GLU A 40 -6.486 -4.549 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.072 -3.634 -3.112 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.180 -2.464 -4.066 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.800 -3.811 -5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.801 -3.448 -6.435 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.404 -2.264 -5.293 1.00 0.00 H new ATOM 576 N ARG A 41 -8.513 -6.306 -4.939 1.00 0.00 N ATOM 577 CA ARG A 41 -9.159 -7.348 -5.728 1.00 0.00 C ATOM 578 C ARG A 41 -9.967 -8.284 -4.834 1.00 0.00 C ATOM 579 O ARG A 41 -10.769 -9.083 -5.318 1.00 0.00 O ATOM 580 CB ARG A 41 -8.115 -8.147 -6.509 1.00 0.00 C ATOM 581 CG ARG A 41 -7.325 -9.121 -5.650 1.00 0.00 C ATOM 582 CD ARG A 41 -7.980 -10.494 -5.620 1.00 0.00 C ATOM 583 NE ARG A 41 -7.962 -11.138 -6.930 1.00 0.00 N ATOM 584 CZ ARG A 41 -6.972 -11.917 -7.353 1.00 0.00 C ATOM 585 NH1 ARG A 41 -5.926 -12.147 -6.572 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.029 -12.468 -8.559 1.00 0.00 N ATOM 0 H ARG A 41 -7.530 -6.482 -4.732 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.839 -6.867 -6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.614 -8.700 -7.305 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.423 -7.454 -6.988 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.310 -9.209 -6.037 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.246 -8.732 -4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.463 -11.126 -4.898 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.010 -10.397 -5.278 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.753 -10.981 -7.555 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -5.880 -11.726 -5.644 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.167 -12.745 -6.899 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.833 -12.294 -9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.269 -13.066 -8.883 1.00 0.00 H new ATOM 600 N SER A 42 -9.749 -8.181 -3.527 1.00 0.00 N ATOM 601 CA SER A 42 -10.454 -9.021 -2.565 1.00 0.00 C ATOM 602 C SER A 42 -11.915 -8.601 -2.445 1.00 0.00 C ATOM 603 O SER A 42 -12.236 -7.413 -2.492 1.00 0.00 O ATOM 604 CB SER A 42 -9.775 -8.945 -1.196 1.00 0.00 C ATOM 605 OG SER A 42 -10.143 -10.046 -0.383 1.00 0.00 O ATOM 0 H SER A 42 -9.090 -7.524 -3.110 1.00 0.00 H new ATOM 0 HA SER A 42 -10.419 -10.050 -2.924 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.693 -8.929 -1.324 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.051 -8.014 -0.700 1.00 0.00 H new ATOM 0 HG SER A 42 -9.695 -9.975 0.486 1.00 0.00 H new ATOM 611 N GLN A 43 -12.796 -9.584 -2.291 1.00 0.00 N ATOM 612 CA GLN A 43 -14.224 -9.316 -2.165 1.00 0.00 C ATOM 613 C GLN A 43 -14.499 -8.364 -1.005 1.00 0.00 C ATOM 614 O GLN A 43 -15.600 -7.829 -0.878 1.00 0.00 O ATOM 615 CB GLN A 43 -14.993 -10.623 -1.961 1.00 0.00 C ATOM 616 CG GLN A 43 -16.453 -10.541 -2.378 1.00 0.00 C ATOM 617 CD GLN A 43 -17.366 -10.150 -1.233 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.096 -10.465 -0.073 1.00 0.00 O ATOM 619 NE2 GLN A 43 -18.454 -9.460 -1.552 1.00 0.00 N ATOM 0 H GLN A 43 -12.547 -10.572 -2.250 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.562 -8.843 -3.087 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.505 -11.415 -2.530 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.939 -10.906 -0.910 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.556 -9.815 -3.184 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.768 -11.506 -2.776 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -18.639 -9.221 -2.526 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -19.105 -9.169 -0.823 1.00 0.00 H new ATOM 628 N GLU A 44 -13.492 -8.158 -0.163 1.00 0.00 N ATOM 629 CA GLU A 44 -13.627 -7.271 0.987 1.00 0.00 C ATOM 630 C GLU A 44 -13.641 -5.810 0.547 1.00 0.00 C ATOM 631 O GLU A 44 -14.405 -4.999 1.073 1.00 0.00 O ATOM 632 CB GLU A 44 -12.485 -7.507 1.978 1.00 0.00 C ATOM 633 CG GLU A 44 -12.678 -6.798 3.308 1.00 0.00 C ATOM 634 CD GLU A 44 -11.649 -7.210 4.343 1.00 0.00 C ATOM 635 OE1 GLU A 44 -11.159 -8.356 4.270 1.00 0.00 O ATOM 636 OE2 GLU A 44 -11.334 -6.385 5.226 1.00 0.00 O ATOM 0 H GLU A 44 -12.574 -8.593 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.575 -7.494 1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.386 -8.578 2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.550 -7.171 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.621 -5.721 3.153 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.677 -7.013 3.688 1.00 0.00 H new ATOM 643 N HIS A 45 -12.789 -5.480 -0.419 1.00 0.00 N ATOM 644 CA HIS A 45 -12.703 -4.117 -0.929 1.00 0.00 C ATOM 645 C HIS A 45 -13.303 -4.021 -2.328 1.00 0.00 C ATOM 646 O HIS A 45 -13.043 -3.067 -3.062 1.00 0.00 O ATOM 647 CB HIS A 45 -11.247 -3.650 -0.953 1.00 0.00 C ATOM 648 CG HIS A 45 -10.657 -3.459 0.410 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.940 -2.370 1.207 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.795 -4.227 1.118 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.277 -2.475 2.345 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.575 -3.594 2.316 1.00 0.00 N ATOM 0 H HIS A 45 -12.149 -6.138 -0.864 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.274 -3.470 -0.263 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.649 -4.379 -1.500 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -11.184 -2.710 -1.502 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.361 -5.163 0.799 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.304 -1.767 3.160 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.968 -3.933 3.063 1.00 0.00 H new ATOM 660 N ARG A 46 -14.105 -5.017 -2.692 1.00 0.00 N ATOM 661 CA ARG A 46 -14.740 -5.046 -4.004 1.00 0.00 C ATOM 662 C ARG A 46 -15.614 -3.812 -4.212 1.00 0.00 C ATOM 663 O ARG A 46 -16.428 -3.464 -3.358 1.00 0.00 O ATOM 664 CB ARG A 46 -15.583 -6.313 -4.159 1.00 0.00 C ATOM 665 CG ARG A 46 -15.609 -6.858 -5.577 1.00 0.00 C ATOM 666 CD ARG A 46 -15.949 -8.340 -5.598 1.00 0.00 C ATOM 667 NE ARG A 46 -14.758 -9.177 -5.481 1.00 0.00 N ATOM 668 CZ ARG A 46 -14.796 -10.476 -5.207 1.00 0.00 C ATOM 669 NH1 ARG A 46 -15.960 -11.084 -5.023 1.00 0.00 N ATOM 670 NH2 ARG A 46 -13.669 -11.170 -5.117 1.00 0.00 N ATOM 0 H ARG A 46 -14.330 -5.814 -2.097 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.955 -5.046 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -15.195 -7.081 -3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -16.604 -6.101 -3.842 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -16.342 -6.307 -6.166 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.638 -6.700 -6.047 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -16.633 -8.567 -4.780 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.470 -8.579 -6.525 1.00 0.00 H new ATOM 0 HE ARG A 46 -13.847 -8.740 -5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -16.829 -10.554 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.987 -12.082 -4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.772 -10.706 -5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.700 -12.168 -4.906 1.00 0.00 H new ATOM 684 N GLY A 47 -15.440 -3.155 -5.355 1.00 0.00 N ATOM 685 CA GLY A 47 -16.218 -1.968 -5.655 1.00 0.00 C ATOM 686 C GLY A 47 -15.794 -0.772 -4.826 1.00 0.00 C ATOM 687 O GLY A 47 -16.549 0.190 -4.678 1.00 0.00 O ATOM 0 H GLY A 47 -14.774 -3.424 -6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -16.115 -1.728 -6.713 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.273 -2.174 -5.476 1.00 0.00 H new ATOM 691 N HIS A 48 -14.582 -0.830 -4.282 1.00 0.00 N ATOM 692 CA HIS A 48 -14.059 0.257 -3.462 1.00 0.00 C ATOM 693 C HIS A 48 -13.104 1.133 -4.267 1.00 0.00 C ATOM 694 O HIS A 48 -12.168 0.635 -4.894 1.00 0.00 O ATOM 695 CB HIS A 48 -13.343 -0.303 -2.232 1.00 0.00 C ATOM 696 CG HIS A 48 -14.250 -1.041 -1.296 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.486 -1.559 -1.485 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.916 -1.318 0.013 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.871 -2.135 -0.300 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.906 -1.976 0.588 1.00 0.00 N flip ATOM 0 H HIS A 48 -13.944 -1.618 -4.394 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.899 0.870 -3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.548 -0.973 -2.558 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.868 0.517 -1.694 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -16.030 -1.527 -2.347 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.989 -1.040 0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.811 -2.637 -0.122 1.00 0.00 H new ATOM 708 N HIS A 49 -13.346 2.439 -4.246 1.00 0.00 N ATOM 709 CA HIS A 49 -12.507 3.385 -4.974 1.00 0.00 C ATOM 710 C HIS A 49 -11.192 3.623 -4.237 1.00 0.00 C ATOM 711 O HIS A 49 -11.183 3.943 -3.048 1.00 0.00 O ATOM 712 CB HIS A 49 -13.244 4.710 -5.167 1.00 0.00 C ATOM 713 CG HIS A 49 -14.475 4.592 -6.013 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.748 4.788 -5.521 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.622 4.300 -7.326 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.625 4.618 -6.494 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.967 4.322 -7.601 1.00 0.00 N ATOM 0 H HIS A 49 -14.116 2.867 -3.733 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.284 2.957 -5.951 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.521 5.108 -4.191 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.566 5.430 -5.625 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.829 4.089 -8.028 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.697 4.706 -6.401 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.389 4.140 -8.511 1.00 0.00 H new ATOM 726 N THR A 50 -10.082 3.466 -4.951 1.00 0.00 N ATOM 727 CA THR A 50 -8.762 3.662 -4.365 1.00 0.00 C ATOM 728 C THR A 50 -7.954 4.682 -5.160 1.00 0.00 C ATOM 729 O THR A 50 -8.225 4.923 -6.336 1.00 0.00 O ATOM 730 CB THR A 50 -7.975 2.340 -4.298 1.00 0.00 C ATOM 731 OG1 THR A 50 -7.692 1.870 -5.621 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.758 1.282 -3.536 1.00 0.00 C ATOM 0 H THR A 50 -10.071 3.203 -5.937 1.00 0.00 H new ATOM 0 HA THR A 50 -8.918 4.035 -3.353 1.00 0.00 H new ATOM 0 HB THR A 50 -7.039 2.527 -3.771 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.683 0.890 -5.625 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.182 0.357 -3.502 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.946 1.630 -2.520 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.708 1.100 -4.039 1.00 0.00 H new ATOM 740 N PHE A 51 -6.959 5.277 -4.510 1.00 0.00 N ATOM 741 CA PHE A 51 -6.111 6.272 -5.157 1.00 0.00 C ATOM 742 C PHE A 51 -4.656 6.106 -4.729 1.00 0.00 C ATOM 743 O PHE A 51 -4.355 5.716 -3.601 1.00 0.00 O ATOM 744 CB PHE A 51 -6.596 7.683 -4.820 1.00 0.00 C ATOM 745 CG PHE A 51 -8.069 7.879 -5.041 1.00 0.00 C ATOM 746 CD1 PHE A 51 -8.994 7.303 -4.185 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.528 8.640 -6.104 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.350 7.482 -4.385 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.883 8.822 -6.309 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.795 8.242 -5.449 1.00 0.00 C ATOM 0 H PHE A 51 -6.720 5.088 -3.537 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.174 6.122 -6.235 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.361 7.900 -3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.047 8.402 -5.427 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.651 6.707 -3.352 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.820 9.096 -6.780 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.061 7.028 -3.710 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.228 9.417 -7.141 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.854 8.382 -5.608 1.00 0.00 H new ATOM 760 N PRO A 52 -3.730 6.410 -5.651 1.00 0.00 N ATOM 761 CA PRO A 52 -2.291 6.303 -5.394 1.00 0.00 C ATOM 762 C PRO A 52 -1.798 7.358 -4.410 1.00 0.00 C ATOM 763 O PRO A 52 -1.243 8.383 -4.808 1.00 0.00 O ATOM 764 CB PRO A 52 -1.666 6.524 -6.773 1.00 0.00 C ATOM 765 CG PRO A 52 -2.673 7.329 -7.520 1.00 0.00 C ATOM 766 CD PRO A 52 -4.018 6.881 -7.016 1.00 0.00 C ATOM 0 HA PRO A 52 -2.028 5.347 -4.941 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.715 7.051 -6.697 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.466 5.577 -7.274 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.527 8.395 -7.347 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.584 7.165 -8.594 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.740 7.698 -7.016 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.435 6.087 -7.635 1.00 0.00 H new