USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 17 HIS : no HD1:sc= -0.392 K(o=-0.39,f=-1) USER MOD Single : A 19 GLN : amide:sc= -0.721 K(o=-0.72,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00244) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.51! C(o=-2.5!,f=-9!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0216 X(o=-0.022,f=-0.39) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.14) USER MOD Single : A 42 THR OG1 : rot -72:sc= 0.714 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0516 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00383 USER MOD Single : A 54 LYS NZ :NH3+ -158:sc= -0.0446 (180deg=-0.314) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -2.737 5.978 13.531 1.00 0.00 N ATOM 219 CA HIS A 17 -3.345 4.659 13.663 1.00 0.00 C ATOM 220 C HIS A 17 -4.830 4.776 13.994 1.00 0.00 C ATOM 221 O HIS A 17 -5.651 4.020 13.478 1.00 0.00 O ATOM 222 CB HIS A 17 -2.631 3.852 14.749 1.00 0.00 C ATOM 223 CG HIS A 17 -2.836 4.395 16.130 1.00 0.00 C ATOM 224 ND1 HIS A 17 -2.405 5.644 16.520 1.00 0.00 N ATOM 225 CD2 HIS A 17 -3.432 3.848 17.215 1.00 0.00 C ATOM 226 CE1 HIS A 17 -2.725 5.843 17.786 1.00 0.00 C ATOM 227 NE2 HIS A 17 -3.351 4.768 18.232 1.00 0.00 N ATOM 0 HA HIS A 17 -3.243 4.142 12.709 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.985 2.822 14.716 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.563 3.830 14.531 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.887 2.870 17.271 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.511 6.733 18.359 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.715 4.642 19.177 1.00 0.00 H new ATOM 236 N GLU A 18 -5.165 5.729 14.858 1.00 0.00 N ATOM 237 CA GLU A 18 -6.551 5.943 15.258 1.00 0.00 C ATOM 238 C GLU A 18 -7.496 5.737 14.078 1.00 0.00 C ATOM 239 O GLU A 18 -8.548 5.114 14.214 1.00 0.00 O ATOM 240 CB GLU A 18 -6.729 7.352 15.829 1.00 0.00 C ATOM 241 CG GLU A 18 -6.370 7.463 17.300 1.00 0.00 C ATOM 242 CD GLU A 18 -7.325 6.697 18.194 1.00 0.00 C ATOM 243 OE1 GLU A 18 -8.550 6.916 18.078 1.00 0.00 O ATOM 244 OE2 GLU A 18 -6.850 5.878 19.008 1.00 0.00 O ATOM 0 H GLU A 18 -4.497 6.364 15.294 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.796 5.213 16.029 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.111 8.046 15.260 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.765 7.662 15.692 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.357 7.089 17.452 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.369 8.513 17.591 1.00 0.00 H new ATOM 251 N GLN A 19 -7.111 6.266 12.920 1.00 0.00 N ATOM 252 CA GLN A 19 -7.925 6.142 11.716 1.00 0.00 C ATOM 253 C GLN A 19 -7.451 4.973 10.858 1.00 0.00 C ATOM 254 O GLN A 19 -8.256 4.164 10.395 1.00 0.00 O ATOM 255 CB GLN A 19 -7.875 7.439 10.906 1.00 0.00 C ATOM 256 CG GLN A 19 -8.776 8.533 11.454 1.00 0.00 C ATOM 257 CD GLN A 19 -8.241 9.924 11.175 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.290 10.376 11.813 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.851 10.611 10.217 1.00 0.00 N ATOM 0 H GLN A 19 -6.242 6.784 12.791 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.954 5.952 12.020 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.848 7.803 10.882 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.161 7.226 9.876 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.769 8.435 11.015 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.889 8.400 12.530 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.636 10.197 9.713 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.535 11.553 9.984 1.00 0.00 H new ATOM 268 N LEU A 20 -6.142 4.891 10.650 1.00 0.00 N ATOM 269 CA LEU A 20 -5.561 3.821 9.848 1.00 0.00 C ATOM 270 C LEU A 20 -6.200 2.478 10.185 1.00 0.00 C ATOM 271 O LEU A 20 -6.692 1.775 9.303 1.00 0.00 O ATOM 272 CB LEU A 20 -4.049 3.751 10.072 1.00 0.00 C ATOM 273 CG LEU A 20 -3.223 3.198 8.911 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.127 4.220 7.789 1.00 0.00 C ATOM 275 CD2 LEU A 20 -1.835 2.795 9.388 1.00 0.00 C ATOM 0 H LEU A 20 -5.463 5.553 11.026 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.756 4.041 8.798 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.689 4.754 10.302 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.860 3.135 10.951 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.724 2.311 8.524 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.535 3.808 6.971 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.127 4.459 7.428 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.649 5.126 8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.261 2.404 8.548 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.325 3.665 9.801 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.923 2.027 10.157 1.00 0.00 H new ATOM 287 N SER A 21 -6.189 2.130 11.467 1.00 0.00 N ATOM 288 CA SER A 21 -6.766 0.870 11.922 1.00 0.00 C ATOM 289 C SER A 21 -8.030 0.535 11.135 1.00 0.00 C ATOM 290 O SER A 21 -8.144 -0.541 10.551 1.00 0.00 O ATOM 291 CB SER A 21 -7.085 0.940 13.416 1.00 0.00 C ATOM 292 OG SER A 21 -7.182 -0.356 13.979 1.00 0.00 O ATOM 0 H SER A 21 -5.787 2.702 12.209 1.00 0.00 H new ATOM 0 HA SER A 21 -6.033 0.081 11.751 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.308 1.506 13.930 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.022 1.476 13.566 1.00 0.00 H new ATOM 0 HG SER A 21 -7.385 -0.283 14.935 1.00 0.00 H new ATOM 298 N ALA A 22 -8.977 1.469 11.126 1.00 0.00 N ATOM 299 CA ALA A 22 -10.232 1.276 10.410 1.00 0.00 C ATOM 300 C ALA A 22 -9.983 0.799 8.983 1.00 0.00 C ATOM 301 O ALA A 22 -10.348 -0.320 8.618 1.00 0.00 O ATOM 302 CB ALA A 22 -11.040 2.565 10.404 1.00 0.00 C ATOM 0 H ALA A 22 -8.898 2.366 11.606 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.802 0.505 10.928 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.975 2.406 9.866 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.258 2.863 11.430 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.467 3.351 9.912 1.00 0.00 H new ATOM 308 N LEU A 23 -9.359 1.654 8.180 1.00 0.00 N ATOM 309 CA LEU A 23 -9.062 1.320 6.791 1.00 0.00 C ATOM 310 C LEU A 23 -8.426 -0.062 6.688 1.00 0.00 C ATOM 311 O LEU A 23 -8.814 -0.874 5.848 1.00 0.00 O ATOM 312 CB LEU A 23 -8.130 2.370 6.182 1.00 0.00 C ATOM 313 CG LEU A 23 -8.738 3.753 5.948 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.655 4.820 5.953 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.512 3.781 4.638 1.00 0.00 C ATOM 0 H LEU A 23 -9.049 2.583 8.466 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.000 1.310 6.236 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.265 2.482 6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.762 1.991 5.228 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.432 3.966 6.761 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.107 5.798 5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.145 4.817 6.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.935 4.612 5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.938 4.773 4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.839 3.546 3.813 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.314 3.044 4.673 1.00 0.00 H new ATOM 327 N LYS A 24 -7.448 -0.324 7.548 1.00 0.00 N ATOM 328 CA LYS A 24 -6.760 -1.610 7.557 1.00 0.00 C ATOM 329 C LYS A 24 -7.749 -2.755 7.751 1.00 0.00 C ATOM 330 O LYS A 24 -7.738 -3.730 7.003 1.00 0.00 O ATOM 331 CB LYS A 24 -5.704 -1.639 8.665 1.00 0.00 C ATOM 332 CG LYS A 24 -4.410 -0.938 8.290 1.00 0.00 C ATOM 333 CD LYS A 24 -3.321 -1.190 9.319 1.00 0.00 C ATOM 334 CE LYS A 24 -1.935 -1.071 8.704 1.00 0.00 C ATOM 335 NZ LYS A 24 -0.889 -0.840 9.738 1.00 0.00 N ATOM 0 H LYS A 24 -7.113 0.338 8.249 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.269 -1.738 6.592 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.115 -1.171 9.559 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.485 -2.676 8.920 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.076 -1.287 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.588 0.134 8.202 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.420 -0.476 10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.446 -2.185 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.704 -1.981 8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.925 -0.250 7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.037 -0.731 9.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.114 0.023 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.858 -1.651 10.388 1.00 0.00 H new ATOM 349 N GLY A 25 -8.603 -2.628 8.762 1.00 0.00 N ATOM 350 CA GLY A 25 -9.587 -3.658 9.036 1.00 0.00 C ATOM 351 C GLY A 25 -10.427 -3.996 7.820 1.00 0.00 C ATOM 352 O GLY A 25 -10.427 -5.134 7.353 1.00 0.00 O ATOM 0 H GLY A 25 -8.631 -1.830 9.396 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.079 -4.557 9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.240 -3.327 9.844 1.00 0.00 H new ATOM 356 N SER A 26 -11.147 -3.003 7.308 1.00 0.00 N ATOM 357 CA SER A 26 -12.001 -3.201 6.142 1.00 0.00 C ATOM 358 C SER A 26 -11.182 -3.669 4.943 1.00 0.00 C ATOM 359 O SER A 26 -11.676 -4.404 4.087 1.00 0.00 O ATOM 360 CB SER A 26 -12.738 -1.907 5.796 1.00 0.00 C ATOM 361 OG SER A 26 -13.433 -1.399 6.923 1.00 0.00 O ATOM 0 H SER A 26 -11.156 -2.054 7.682 1.00 0.00 H new ATOM 0 HA SER A 26 -12.732 -3.972 6.385 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.026 -1.163 5.438 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.441 -2.091 4.984 1.00 0.00 H new ATOM 0 HG SER A 26 -13.895 -0.570 6.676 1.00 0.00 H new ATOM 367 N PHE A 27 -9.926 -3.238 4.887 1.00 0.00 N ATOM 368 CA PHE A 27 -9.037 -3.611 3.792 1.00 0.00 C ATOM 369 C PHE A 27 -8.724 -5.104 3.831 1.00 0.00 C ATOM 370 O PHE A 27 -8.518 -5.733 2.792 1.00 0.00 O ATOM 371 CB PHE A 27 -7.739 -2.804 3.864 1.00 0.00 C ATOM 372 CG PHE A 27 -6.752 -3.161 2.790 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.098 -4.382 2.810 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.476 -2.275 1.762 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.189 -4.714 1.823 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.570 -2.601 0.772 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.923 -3.822 0.803 1.00 0.00 C ATOM 0 H PHE A 27 -9.501 -2.630 5.587 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.544 -3.388 2.853 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.976 -1.743 3.791 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.276 -2.961 4.838 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.301 -5.083 3.606 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.975 -1.318 1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.687 -5.670 1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.367 -1.902 -0.026 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.212 -4.078 0.032 1.00 0.00 H new ATOM 387 N CYS A 28 -8.691 -5.665 5.034 1.00 0.00 N ATOM 388 CA CYS A 28 -8.401 -7.083 5.209 1.00 0.00 C ATOM 389 C CYS A 28 -9.507 -7.942 4.605 1.00 0.00 C ATOM 390 O CYS A 28 -9.315 -8.581 3.570 1.00 0.00 O ATOM 391 CB CYS A 28 -8.237 -7.412 6.694 1.00 0.00 C ATOM 392 SG CYS A 28 -7.729 -9.117 7.021 1.00 0.00 S ATOM 0 H CYS A 28 -8.862 -5.159 5.903 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.468 -7.305 4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.500 -6.735 7.126 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.181 -7.221 7.204 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.615 -9.297 8.303 1.00 0.00 H new ATOM 398 N ARG A 29 -10.664 -7.953 5.258 1.00 0.00 N ATOM 399 CA ARG A 29 -11.800 -8.736 4.787 1.00 0.00 C ATOM 400 C ARG A 29 -12.177 -8.343 3.361 1.00 0.00 C ATOM 401 O ARG A 29 -12.340 -9.200 2.494 1.00 0.00 O ATOM 402 CB ARG A 29 -13.001 -8.542 5.715 1.00 0.00 C ATOM 403 CG ARG A 29 -13.460 -7.098 5.823 1.00 0.00 C ATOM 404 CD ARG A 29 -14.399 -6.899 7.003 1.00 0.00 C ATOM 405 NE ARG A 29 -15.787 -7.189 6.651 1.00 0.00 N ATOM 406 CZ ARG A 29 -16.748 -7.377 7.549 1.00 0.00 C ATOM 407 NH1 ARG A 29 -16.473 -7.305 8.844 1.00 0.00 N ATOM 408 NH2 ARG A 29 -17.986 -7.637 7.152 1.00 0.00 N ATOM 0 H ARG A 29 -10.840 -7.428 6.115 1.00 0.00 H new ATOM 0 HA ARG A 29 -11.512 -9.787 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.830 -9.152 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.744 -8.908 6.709 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.593 -6.447 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -13.964 -6.805 4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.091 -7.545 7.825 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.322 -5.872 7.359 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.031 -7.250 5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.522 -7.105 9.153 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.213 -7.450 9.531 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.201 -7.693 6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -18.723 -7.781 7.842 1.00 0.00 H new ATOM 422 N ASN A 30 -12.313 -7.042 3.128 1.00 0.00 N ATOM 423 CA ASN A 30 -12.672 -6.536 1.808 1.00 0.00 C ATOM 424 C ASN A 30 -11.468 -5.893 1.126 1.00 0.00 C ATOM 425 O ASN A 30 -10.718 -5.143 1.749 1.00 0.00 O ATOM 426 CB ASN A 30 -13.811 -5.521 1.921 1.00 0.00 C ATOM 427 CG ASN A 30 -14.197 -4.933 0.576 1.00 0.00 C ATOM 428 OD1 ASN A 30 -13.716 -5.374 -0.467 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.068 -3.931 0.597 1.00 0.00 N ATOM 0 H ASN A 30 -12.180 -6.319 3.835 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.004 -7.378 1.201 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.681 -6.003 2.367 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.512 -4.717 2.594 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.364 -3.494 -0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.441 -3.598 1.486 1.00 0.00 H new ATOM 436 N GLN A 31 -11.292 -6.193 -0.156 1.00 0.00 N ATOM 437 CA GLN A 31 -10.179 -5.644 -0.923 1.00 0.00 C ATOM 438 C GLN A 31 -10.434 -4.185 -1.285 1.00 0.00 C ATOM 439 O GLN A 31 -9.676 -3.296 -0.897 1.00 0.00 O ATOM 440 CB GLN A 31 -9.952 -6.466 -2.192 1.00 0.00 C ATOM 441 CG GLN A 31 -9.516 -7.897 -1.922 1.00 0.00 C ATOM 442 CD GLN A 31 -8.936 -8.572 -3.149 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.658 -9.191 -3.931 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.625 -8.455 -3.324 1.00 0.00 N ATOM 0 H GLN A 31 -11.905 -6.813 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.284 -5.693 -0.303 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.873 -6.480 -2.775 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.195 -5.974 -2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.773 -7.902 -1.124 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.371 -8.472 -1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.065 -7.932 -2.650 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.178 -8.888 -4.132 1.00 0.00 H new ATOM 453 N PHE A 32 -11.507 -3.945 -2.031 1.00 0.00 N ATOM 454 CA PHE A 32 -11.863 -2.594 -2.448 1.00 0.00 C ATOM 455 C PHE A 32 -13.066 -2.081 -1.662 1.00 0.00 C ATOM 456 O PHE A 32 -13.988 -2.828 -1.334 1.00 0.00 O ATOM 457 CB PHE A 32 -12.167 -2.562 -3.947 1.00 0.00 C ATOM 458 CG PHE A 32 -10.939 -2.619 -4.809 1.00 0.00 C ATOM 459 CD1 PHE A 32 -10.031 -3.657 -4.679 1.00 0.00 C ATOM 460 CD2 PHE A 32 -10.692 -1.633 -5.751 1.00 0.00 C ATOM 461 CE1 PHE A 32 -8.900 -3.712 -5.471 1.00 0.00 C ATOM 462 CE2 PHE A 32 -9.563 -1.682 -6.546 1.00 0.00 C ATOM 463 CZ PHE A 32 -8.665 -2.722 -6.406 1.00 0.00 C ATOM 0 H PHE A 32 -12.146 -4.669 -2.359 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.013 -1.943 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.815 -3.402 -4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.721 -1.652 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.209 -4.433 -3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.390 -0.817 -5.865 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.201 -4.527 -5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -9.383 -0.907 -7.277 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.781 -2.761 -7.026 1.00 0.00 H new ATOM 473 N PRO A 33 -13.057 -0.776 -1.352 1.00 0.00 N ATOM 474 CA PRO A 33 -14.140 -0.134 -0.600 1.00 0.00 C ATOM 475 C PRO A 33 -15.427 -0.033 -1.412 1.00 0.00 C ATOM 476 O PRO A 33 -15.438 0.522 -2.510 1.00 0.00 O ATOM 477 CB PRO A 33 -13.585 1.261 -0.302 1.00 0.00 C ATOM 478 CG PRO A 33 -12.589 1.511 -1.381 1.00 0.00 C ATOM 479 CD PRO A 33 -11.989 0.173 -1.711 1.00 0.00 C ATOM 0 HA PRO A 33 -14.410 -0.700 0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.375 2.012 -0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.120 1.300 0.683 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.065 1.951 -2.257 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.822 2.211 -1.049 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.724 0.100 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.079 -0.011 -1.140 1.00 0.00 H new ATOM 487 N GLY A 34 -16.511 -0.572 -0.863 1.00 0.00 N ATOM 488 CA GLY A 34 -17.788 -0.532 -1.550 1.00 0.00 C ATOM 489 C GLY A 34 -18.564 0.739 -1.257 1.00 0.00 C ATOM 490 O GLY A 34 -18.329 1.396 -0.244 1.00 0.00 O ATOM 0 H GLY A 34 -16.527 -1.036 0.045 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.622 -0.613 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.384 -1.395 -1.253 1.00 0.00 H new ATOM 494 N GLN A 35 -19.490 1.083 -2.147 1.00 0.00 N ATOM 495 CA GLN A 35 -20.300 2.283 -1.980 1.00 0.00 C ATOM 496 C GLN A 35 -20.606 2.533 -0.506 1.00 0.00 C ATOM 497 O GLN A 35 -20.269 3.584 0.038 1.00 0.00 O ATOM 498 CB GLN A 35 -21.604 2.159 -2.770 1.00 0.00 C ATOM 499 CG GLN A 35 -21.490 2.632 -4.210 1.00 0.00 C ATOM 500 CD GLN A 35 -22.821 3.072 -4.786 1.00 0.00 C ATOM 501 OE1 GLN A 35 -23.565 3.826 -4.157 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.130 2.603 -5.990 1.00 0.00 N ATOM 0 H GLN A 35 -19.697 0.548 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.731 3.130 -2.363 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -21.926 1.118 -2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.380 2.736 -2.267 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.784 3.461 -4.261 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.082 1.827 -4.822 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.484 1.981 -6.476 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -24.013 2.865 -6.428 1.00 0.00 H new ATOM 511 N SER A 36 -21.246 1.560 0.133 1.00 0.00 N ATOM 512 CA SER A 36 -21.601 1.675 1.542 1.00 0.00 C ATOM 513 C SER A 36 -20.357 1.880 2.401 1.00 0.00 C ATOM 514 O SER A 36 -20.384 2.621 3.384 1.00 0.00 O ATOM 515 CB SER A 36 -22.353 0.425 2.005 1.00 0.00 C ATOM 516 OG SER A 36 -23.620 0.331 1.378 1.00 0.00 O ATOM 0 H SER A 36 -21.530 0.683 -0.303 1.00 0.00 H new ATOM 0 HA SER A 36 -22.249 2.544 1.657 1.00 0.00 H new ATOM 0 HB2 SER A 36 -21.764 -0.463 1.777 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.480 0.453 3.087 1.00 0.00 H new ATOM 0 HG SER A 36 -24.080 -0.477 1.689 1.00 0.00 H new ATOM 522 N GLU A 37 -19.268 1.219 2.021 1.00 0.00 N ATOM 523 CA GLU A 37 -18.013 1.328 2.758 1.00 0.00 C ATOM 524 C GLU A 37 -17.557 2.782 2.842 1.00 0.00 C ATOM 525 O GLU A 37 -17.572 3.389 3.912 1.00 0.00 O ATOM 526 CB GLU A 37 -16.930 0.480 2.090 1.00 0.00 C ATOM 527 CG GLU A 37 -15.892 -0.057 3.062 1.00 0.00 C ATOM 528 CD GLU A 37 -16.407 -1.227 3.878 1.00 0.00 C ATOM 529 OE1 GLU A 37 -17.491 -1.096 4.486 1.00 0.00 O ATOM 530 OE2 GLU A 37 -15.728 -2.274 3.906 1.00 0.00 O ATOM 0 H GLU A 37 -19.229 0.603 1.209 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.181 0.959 3.770 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.402 -0.357 1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.428 1.079 1.330 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.007 -0.368 2.507 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.582 0.742 3.735 1.00 0.00 H new ATOM 537 N VAL A 38 -17.151 3.335 1.703 1.00 0.00 N ATOM 538 CA VAL A 38 -16.690 4.717 1.647 1.00 0.00 C ATOM 539 C VAL A 38 -17.533 5.614 2.546 1.00 0.00 C ATOM 540 O VAL A 38 -17.009 6.286 3.435 1.00 0.00 O ATOM 541 CB VAL A 38 -16.734 5.265 0.207 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.256 6.709 0.171 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.898 4.395 -0.719 1.00 0.00 C ATOM 0 H VAL A 38 -17.132 2.847 0.807 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.658 4.722 1.999 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.766 5.240 -0.142 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.294 7.079 -0.853 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.900 7.321 0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.231 6.762 0.538 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.940 4.796 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.864 4.386 -0.375 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.290 3.378 -0.715 1.00 0.00 H new ATOM 553 N GLU A 39 -18.840 5.621 2.309 1.00 0.00 N ATOM 554 CA GLU A 39 -19.755 6.436 3.099 1.00 0.00 C ATOM 555 C GLU A 39 -19.510 6.240 4.592 1.00 0.00 C ATOM 556 O GLU A 39 -19.514 7.197 5.365 1.00 0.00 O ATOM 557 CB GLU A 39 -21.206 6.088 2.759 1.00 0.00 C ATOM 558 CG GLU A 39 -21.692 6.706 1.459 1.00 0.00 C ATOM 559 CD GLU A 39 -23.195 6.908 1.434 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.923 5.910 1.253 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.642 8.062 1.595 1.00 0.00 O ATOM 0 H GLU A 39 -19.289 5.072 1.576 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.572 7.482 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.306 5.004 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.851 6.420 3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.198 7.666 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -21.401 6.066 0.626 1.00 0.00 H new ATOM 568 N HIS A 40 -19.297 4.989 4.991 1.00 0.00 N ATOM 569 CA HIS A 40 -19.049 4.665 6.391 1.00 0.00 C ATOM 570 C HIS A 40 -17.714 5.239 6.854 1.00 0.00 C ATOM 571 O HIS A 40 -17.614 5.810 7.941 1.00 0.00 O ATOM 572 CB HIS A 40 -19.064 3.150 6.597 1.00 0.00 C ATOM 573 CG HIS A 40 -18.543 2.722 7.935 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.924 3.320 9.117 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.668 1.747 8.272 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.304 2.733 10.124 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.536 1.774 9.638 1.00 0.00 N ATOM 0 H HIS A 40 -19.291 4.184 4.364 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.844 5.113 6.987 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.085 2.786 6.480 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.466 2.679 5.816 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.167 1.073 7.593 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.407 2.992 11.167 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.942 1.154 10.188 1.00 0.00 H new ATOM 586 N LEU A 41 -16.689 5.085 6.023 1.00 0.00 N ATOM 587 CA LEU A 41 -15.358 5.588 6.347 1.00 0.00 C ATOM 588 C LEU A 41 -15.356 7.111 6.423 1.00 0.00 C ATOM 589 O LEU A 41 -15.061 7.691 7.469 1.00 0.00 O ATOM 590 CB LEU A 41 -14.345 5.115 5.302 1.00 0.00 C ATOM 591 CG LEU A 41 -14.075 3.612 5.261 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.299 3.243 4.005 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.319 3.171 6.506 1.00 0.00 C ATOM 0 H LEU A 41 -16.754 4.616 5.120 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.074 5.194 7.323 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.695 5.428 4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.401 5.629 5.482 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.032 3.091 5.238 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.116 2.169 3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.878 3.522 3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.347 3.773 3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.136 2.098 6.459 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.367 3.700 6.560 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.912 3.399 7.392 1.00 0.00 H new ATOM 605 N THR A 42 -15.688 7.755 5.308 1.00 0.00 N ATOM 606 CA THR A 42 -15.725 9.211 5.249 1.00 0.00 C ATOM 607 C THR A 42 -16.178 9.804 6.578 1.00 0.00 C ATOM 608 O THR A 42 -15.724 10.876 6.977 1.00 0.00 O ATOM 609 CB THR A 42 -16.665 9.703 4.132 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.868 8.925 4.126 1.00 0.00 O ATOM 611 CG2 THR A 42 -15.988 9.610 2.774 1.00 0.00 C ATOM 0 H THR A 42 -15.935 7.291 4.434 1.00 0.00 H new ATOM 0 HA THR A 42 -14.710 9.545 5.033 1.00 0.00 H new ATOM 0 HB THR A 42 -16.909 10.747 4.327 1.00 0.00 H new ATOM 0 HG1 THR A 42 -17.675 8.026 3.786 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.672 9.963 2.002 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.089 10.227 2.773 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.717 8.574 2.573 1.00 0.00 H new ATOM 619 N LYS A 43 -17.073 9.100 7.260 1.00 0.00 N ATOM 620 CA LYS A 43 -17.586 9.555 8.547 1.00 0.00 C ATOM 621 C LYS A 43 -16.630 9.187 9.676 1.00 0.00 C ATOM 622 O LYS A 43 -16.301 10.019 10.521 1.00 0.00 O ATOM 623 CB LYS A 43 -18.964 8.946 8.814 1.00 0.00 C ATOM 624 CG LYS A 43 -19.994 9.278 7.746 1.00 0.00 C ATOM 625 CD LYS A 43 -21.305 8.553 7.992 1.00 0.00 C ATOM 626 CE LYS A 43 -22.182 8.551 6.749 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.472 7.844 6.981 1.00 0.00 N ATOM 0 H LYS A 43 -17.459 8.211 6.943 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.675 10.641 8.510 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.865 7.863 8.887 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.327 9.299 9.779 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.169 10.354 7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.604 9.004 6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.103 7.526 8.298 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.838 9.031 8.814 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -22.381 9.578 6.443 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.648 8.072 5.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -24.041 7.865 6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.284 6.857 7.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.994 8.316 7.747 1.00 0.00 H new ATOM 641 N VAL A 44 -16.182 7.935 9.682 1.00 0.00 N ATOM 642 CA VAL A 44 -15.261 7.457 10.706 1.00 0.00 C ATOM 643 C VAL A 44 -13.979 8.282 10.719 1.00 0.00 C ATOM 644 O VAL A 44 -13.490 8.675 11.778 1.00 0.00 O ATOM 645 CB VAL A 44 -14.903 5.974 10.491 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.196 5.412 11.716 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.150 5.167 10.166 1.00 0.00 C ATOM 0 H VAL A 44 -16.442 7.234 8.989 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.769 7.565 11.664 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.221 5.901 9.644 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.951 4.364 11.546 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.280 5.974 11.897 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.850 5.495 12.584 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.879 4.122 10.017 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.858 5.244 10.991 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.608 5.556 9.257 1.00 0.00 H new ATOM 657 N THR A 45 -13.437 8.541 9.533 1.00 0.00 N ATOM 658 CA THR A 45 -12.210 9.318 9.408 1.00 0.00 C ATOM 659 C THR A 45 -12.513 10.809 9.294 1.00 0.00 C ATOM 660 O THR A 45 -11.858 11.635 9.928 1.00 0.00 O ATOM 661 CB THR A 45 -11.389 8.879 8.180 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.997 9.375 6.982 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.288 7.362 8.113 1.00 0.00 C ATOM 0 H THR A 45 -13.828 8.224 8.646 1.00 0.00 H new ATOM 0 HA THR A 45 -11.627 9.135 10.311 1.00 0.00 H new ATOM 0 HB THR A 45 -10.384 9.291 8.274 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.469 9.093 6.206 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.704 7.074 7.239 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.800 6.990 9.014 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.288 6.934 8.039 1.00 0.00 H new ATOM 671 N GLY A 46 -13.512 11.145 8.483 1.00 0.00 N ATOM 672 CA GLY A 46 -13.884 12.536 8.303 1.00 0.00 C ATOM 673 C GLY A 46 -13.174 13.179 7.128 1.00 0.00 C ATOM 674 O GLY A 46 -13.172 14.403 6.989 1.00 0.00 O ATOM 0 H GLY A 46 -14.070 10.479 7.948 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.962 12.604 8.154 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.652 13.091 9.212 1.00 0.00 H new ATOM 678 N LEU A 47 -12.569 12.353 6.282 1.00 0.00 N ATOM 679 CA LEU A 47 -11.851 12.849 5.112 1.00 0.00 C ATOM 680 C LEU A 47 -12.752 12.855 3.882 1.00 0.00 C ATOM 681 O LEU A 47 -13.785 12.185 3.854 1.00 0.00 O ATOM 682 CB LEU A 47 -10.612 11.989 4.848 1.00 0.00 C ATOM 683 CG LEU A 47 -9.578 11.940 5.973 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.544 10.859 5.699 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.906 13.295 6.139 1.00 0.00 C ATOM 0 H LEU A 47 -12.561 11.338 6.383 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.539 13.873 5.315 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.939 10.971 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.122 12.359 3.947 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.091 11.696 6.903 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.816 10.838 6.510 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.039 9.890 5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.035 11.073 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.173 13.241 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.406 13.569 5.210 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.657 14.046 6.382 1.00 0.00 H new ATOM 697 N SER A 48 -12.352 13.612 2.866 1.00 0.00 N ATOM 698 CA SER A 48 -13.125 13.706 1.632 1.00 0.00 C ATOM 699 C SER A 48 -13.260 12.337 0.971 1.00 0.00 C ATOM 700 O SER A 48 -12.301 11.568 0.905 1.00 0.00 O ATOM 701 CB SER A 48 -12.462 14.689 0.665 1.00 0.00 C ATOM 702 OG SER A 48 -12.302 15.963 1.263 1.00 0.00 O ATOM 0 H SER A 48 -11.498 14.169 2.872 1.00 0.00 H new ATOM 0 HA SER A 48 -14.122 14.069 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.490 14.303 0.359 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.067 14.781 -0.237 1.00 0.00 H new ATOM 0 HG SER A 48 -11.875 16.572 0.625 1.00 0.00 H new ATOM 708 N THR A 49 -14.461 12.040 0.482 1.00 0.00 N ATOM 709 CA THR A 49 -14.725 10.766 -0.173 1.00 0.00 C ATOM 710 C THR A 49 -13.550 10.343 -1.047 1.00 0.00 C ATOM 711 O THR A 49 -13.200 9.164 -1.105 1.00 0.00 O ATOM 712 CB THR A 49 -15.997 10.832 -1.039 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.074 11.399 -0.284 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.390 9.447 -1.531 1.00 0.00 C ATOM 0 H THR A 49 -15.265 12.665 0.528 1.00 0.00 H new ATOM 0 HA THR A 49 -14.870 10.029 0.617 1.00 0.00 H new ATOM 0 HB THR A 49 -15.789 11.461 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.879 11.439 -0.842 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.291 9.519 -2.140 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.580 9.030 -2.129 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.581 8.798 -0.676 1.00 0.00 H new ATOM 722 N ARG A 50 -12.943 11.312 -1.724 1.00 0.00 N ATOM 723 CA ARG A 50 -11.807 11.040 -2.596 1.00 0.00 C ATOM 724 C ARG A 50 -10.568 10.688 -1.779 1.00 0.00 C ATOM 725 O ARG A 50 -9.816 9.780 -2.135 1.00 0.00 O ATOM 726 CB ARG A 50 -11.518 12.250 -3.485 1.00 0.00 C ATOM 727 CG ARG A 50 -12.267 12.227 -4.808 1.00 0.00 C ATOM 728 CD ARG A 50 -12.460 13.629 -5.364 1.00 0.00 C ATOM 729 NE ARG A 50 -13.673 13.737 -6.169 1.00 0.00 N ATOM 730 CZ ARG A 50 -13.947 14.778 -6.948 1.00 0.00 C ATOM 731 NH1 ARG A 50 -13.100 15.795 -7.025 1.00 0.00 N ATOM 732 NH2 ARG A 50 -15.073 14.803 -7.651 1.00 0.00 N ATOM 0 H ARG A 50 -13.219 12.293 -1.685 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.060 10.188 -3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -11.781 13.159 -2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.447 12.296 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -11.717 11.621 -5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -13.239 11.753 -4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -12.507 14.342 -4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -11.597 13.900 -5.972 1.00 0.00 H new ATOM 0 HE ARG A 50 -14.347 12.972 -6.131 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -12.235 15.780 -6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -13.314 16.592 -7.624 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -15.728 14.023 -7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -15.283 15.602 -8.249 1.00 0.00 H new ATOM 746 N GLU A 51 -10.361 11.412 -0.684 1.00 0.00 N ATOM 747 CA GLU A 51 -9.211 11.176 0.181 1.00 0.00 C ATOM 748 C GLU A 51 -9.168 9.723 0.645 1.00 0.00 C ATOM 749 O GLU A 51 -8.100 9.117 0.729 1.00 0.00 O ATOM 750 CB GLU A 51 -9.258 12.108 1.394 1.00 0.00 C ATOM 751 CG GLU A 51 -8.596 13.454 1.154 1.00 0.00 C ATOM 752 CD GLU A 51 -7.101 13.337 0.933 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.692 13.000 -0.197 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.338 13.584 1.891 1.00 0.00 O ATOM 0 H GLU A 51 -10.974 12.166 -0.375 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.308 11.383 -0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.298 12.270 1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.771 11.618 2.237 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.052 13.929 0.285 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.783 14.104 2.008 1.00 0.00 H new ATOM 761 N VAL A 52 -10.339 9.168 0.944 1.00 0.00 N ATOM 762 CA VAL A 52 -10.435 7.786 1.398 1.00 0.00 C ATOM 763 C VAL A 52 -10.235 6.813 0.242 1.00 0.00 C ATOM 764 O VAL A 52 -9.517 5.821 0.372 1.00 0.00 O ATOM 765 CB VAL A 52 -11.799 7.507 2.059 1.00 0.00 C ATOM 766 CG1 VAL A 52 -11.914 6.041 2.448 1.00 0.00 C ATOM 767 CG2 VAL A 52 -11.998 8.406 3.269 1.00 0.00 C ATOM 0 H VAL A 52 -11.233 9.654 0.880 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.645 7.638 2.134 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.585 7.729 1.337 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.884 5.863 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.819 5.420 1.557 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.122 5.788 3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -12.966 8.196 3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.208 8.218 3.996 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.963 9.450 2.957 1.00 0.00 H new ATOM 777 N ARG A 53 -10.872 7.103 -0.887 1.00 0.00 N ATOM 778 CA ARG A 53 -10.764 6.253 -2.065 1.00 0.00 C ATOM 779 C ARG A 53 -9.334 6.242 -2.598 1.00 0.00 C ATOM 780 O ARG A 53 -8.889 5.260 -3.195 1.00 0.00 O ATOM 781 CB ARG A 53 -11.722 6.732 -3.157 1.00 0.00 C ATOM 782 CG ARG A 53 -13.183 6.721 -2.733 1.00 0.00 C ATOM 783 CD ARG A 53 -13.833 5.374 -3.010 1.00 0.00 C ATOM 784 NE ARG A 53 -13.616 4.935 -4.386 1.00 0.00 N ATOM 785 CZ ARG A 53 -13.896 3.710 -4.818 1.00 0.00 C ATOM 786 NH1 ARG A 53 -14.399 2.808 -3.987 1.00 0.00 N ATOM 787 NH2 ARG A 53 -13.672 3.386 -6.085 1.00 0.00 N ATOM 0 H ARG A 53 -11.469 7.921 -1.011 1.00 0.00 H new ATOM 0 HA ARG A 53 -11.034 5.238 -1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.446 7.744 -3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.603 6.099 -4.036 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.256 6.950 -1.670 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.724 7.504 -3.266 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.430 4.629 -2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.903 5.441 -2.815 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.229 5.605 -5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.572 3.053 -3.012 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -14.613 1.869 -4.322 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -13.285 4.077 -6.727 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.887 2.446 -6.417 1.00 0.00 H new ATOM 801 N LYS A 54 -8.619 7.339 -2.380 1.00 0.00 N ATOM 802 CA LYS A 54 -7.240 7.458 -2.837 1.00 0.00 C ATOM 803 C LYS A 54 -6.301 6.649 -1.948 1.00 0.00 C ATOM 804 O LYS A 54 -5.409 5.956 -2.440 1.00 0.00 O ATOM 805 CB LYS A 54 -6.808 8.926 -2.848 1.00 0.00 C ATOM 806 CG LYS A 54 -5.460 9.160 -3.507 1.00 0.00 C ATOM 807 CD LYS A 54 -4.323 9.048 -2.506 1.00 0.00 C ATOM 808 CE LYS A 54 -4.072 10.372 -1.799 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.501 11.393 -2.720 1.00 0.00 N ATOM 0 H LYS A 54 -8.972 8.160 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.185 7.062 -3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.564 9.514 -3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.770 9.292 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.314 8.434 -4.307 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.445 10.148 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.559 8.280 -1.770 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.415 8.730 -3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.007 10.743 -1.380 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.390 10.214 -0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.007 12.122 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.829 10.937 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.267 11.834 -3.268 1.00 0.00 H new ATOM 823 N TRP A 55 -6.507 6.740 -0.639 1.00 0.00 N ATOM 824 CA TRP A 55 -5.680 6.014 0.317 1.00 0.00 C ATOM 825 C TRP A 55 -5.569 4.542 -0.064 1.00 0.00 C ATOM 826 O TRP A 55 -4.470 4.014 -0.231 1.00 0.00 O ATOM 827 CB TRP A 55 -6.258 6.147 1.726 1.00 0.00 C ATOM 828 CG TRP A 55 -5.472 5.402 2.764 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.467 5.901 3.543 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.625 4.028 3.133 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.986 4.918 4.374 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.680 3.760 4.143 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.470 2.999 2.710 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.558 2.505 4.733 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.347 1.753 3.296 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.397 1.515 4.299 1.00 0.00 C ATOM 0 H TRP A 55 -7.240 7.309 -0.216 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.681 6.450 0.299 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.296 7.202 1.997 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.285 5.781 1.726 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.104 6.918 3.511 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.234 5.032 5.053 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.206 3.174 1.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.827 2.319 5.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.994 0.949 2.976 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.326 0.531 4.738 1.00 0.00 H new ATOM 847 N PHE A 56 -6.716 3.884 -0.202 1.00 0.00 N ATOM 848 CA PHE A 56 -6.747 2.471 -0.563 1.00 0.00 C ATOM 849 C PHE A 56 -5.708 2.161 -1.635 1.00 0.00 C ATOM 850 O PHE A 56 -4.946 1.201 -1.517 1.00 0.00 O ATOM 851 CB PHE A 56 -8.141 2.082 -1.060 1.00 0.00 C ATOM 852 CG PHE A 56 -9.063 1.626 0.036 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.769 2.548 0.792 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.222 0.278 0.309 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.618 2.132 1.800 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.070 -0.144 1.316 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.768 0.785 2.063 1.00 0.00 C ATOM 0 H PHE A 56 -7.635 4.306 -0.069 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.509 1.888 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.588 2.936 -1.568 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -8.046 1.286 -1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.655 3.603 0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.677 -0.452 -0.271 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -11.164 2.860 2.382 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.187 -1.198 1.518 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.430 0.458 2.851 1.00 0.00 H new ATOM 867 N SER A 57 -5.683 2.980 -2.682 1.00 0.00 N ATOM 868 CA SER A 57 -4.740 2.791 -3.778 1.00 0.00 C ATOM 869 C SER A 57 -3.305 2.762 -3.262 1.00 0.00 C ATOM 870 O SER A 57 -2.484 1.969 -3.722 1.00 0.00 O ATOM 871 CB SER A 57 -4.899 3.907 -4.813 1.00 0.00 C ATOM 872 OG SER A 57 -5.866 3.561 -5.791 1.00 0.00 O ATOM 0 H SER A 57 -6.305 3.781 -2.794 1.00 0.00 H new ATOM 0 HA SER A 57 -4.957 1.833 -4.250 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.195 4.830 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.941 4.099 -5.296 1.00 0.00 H new ATOM 0 HG SER A 57 -5.951 4.291 -6.440 1.00 0.00 H new ATOM 878 N ASP A 58 -3.011 3.632 -2.302 1.00 0.00 N ATOM 879 CA ASP A 58 -1.675 3.707 -1.721 1.00 0.00 C ATOM 880 C ASP A 58 -1.263 2.362 -1.132 1.00 0.00 C ATOM 881 O ASP A 58 -0.368 1.694 -1.652 1.00 0.00 O ATOM 882 CB ASP A 58 -1.626 4.787 -0.639 1.00 0.00 C ATOM 883 CG ASP A 58 -0.252 4.918 -0.013 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.139 4.010 0.752 1.00 0.00 O ATOM 885 OD2 ASP A 58 0.431 5.926 -0.284 1.00 0.00 O ATOM 0 H ASP A 58 -3.679 4.295 -1.910 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.975 3.966 -2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.918 5.744 -1.072 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.355 4.553 0.137 1.00 0.00 H new ATOM 890 N ARG A 59 -1.920 1.970 -0.046 1.00 0.00 N ATOM 891 CA ARG A 59 -1.621 0.705 0.614 1.00 0.00 C ATOM 892 C ARG A 59 -1.235 -0.362 -0.405 1.00 0.00 C ATOM 893 O ARG A 59 -0.205 -1.022 -0.268 1.00 0.00 O ATOM 894 CB ARG A 59 -2.824 0.235 1.433 1.00 0.00 C ATOM 895 CG ARG A 59 -2.520 -0.946 2.340 1.00 0.00 C ATOM 896 CD ARG A 59 -2.043 -0.488 3.709 1.00 0.00 C ATOM 897 NE ARG A 59 -2.243 -1.513 4.730 1.00 0.00 N ATOM 898 CZ ARG A 59 -1.483 -2.597 4.842 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.477 -2.795 4.003 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.729 -3.484 5.798 1.00 0.00 N ATOM 0 H ARG A 59 -2.664 2.511 0.396 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.776 0.864 1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.186 1.065 2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.631 -0.038 0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.414 -1.560 2.451 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.757 -1.574 1.879 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.985 -0.230 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.578 0.418 3.995 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.008 -1.390 5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.284 -2.114 3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.105 -3.628 4.092 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.502 -3.334 6.447 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -1.146 -4.316 5.884 1.00 0.00 H new ATOM 914 N ARG A 60 -2.069 -0.526 -1.427 1.00 0.00 N ATOM 915 CA ARG A 60 -1.817 -1.515 -2.468 1.00 0.00 C ATOM 916 C ARG A 60 -0.361 -1.468 -2.921 1.00 0.00 C ATOM 917 O ARG A 60 0.342 -2.480 -2.894 1.00 0.00 O ATOM 918 CB ARG A 60 -2.741 -1.275 -3.663 1.00 0.00 C ATOM 919 CG ARG A 60 -4.187 -1.666 -3.403 1.00 0.00 C ATOM 920 CD ARG A 60 -4.428 -3.138 -3.700 1.00 0.00 C ATOM 921 NE ARG A 60 -4.320 -3.433 -5.127 1.00 0.00 N ATOM 922 CZ ARG A 60 -4.808 -4.534 -5.688 1.00 0.00 C ATOM 923 NH1 ARG A 60 -5.433 -5.439 -4.947 1.00 0.00 N ATOM 924 NH2 ARG A 60 -4.670 -4.732 -6.993 1.00 0.00 N ATOM 0 H ARG A 60 -2.925 0.013 -1.556 1.00 0.00 H new ATOM 0 HA ARG A 60 -2.019 -2.502 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.702 -0.220 -3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.369 -1.839 -4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -4.440 -1.457 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.847 -1.056 -4.020 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.707 -3.742 -3.149 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.419 -3.422 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.844 -2.757 -5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.540 -5.291 -3.944 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.807 -6.283 -5.381 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.189 -4.039 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.045 -5.578 -7.423 1.00 0.00 H new ATOM 938 N TYR A 61 0.087 -0.288 -3.336 1.00 0.00 N ATOM 939 CA TYR A 61 1.459 -0.110 -3.797 1.00 0.00 C ATOM 940 C TYR A 61 2.447 -0.753 -2.829 1.00 0.00 C ATOM 941 O TYR A 61 3.484 -1.276 -3.238 1.00 0.00 O ATOM 942 CB TYR A 61 1.777 1.377 -3.956 1.00 0.00 C ATOM 943 CG TYR A 61 3.026 1.647 -4.763 1.00 0.00 C ATOM 944 CD1 TYR A 61 4.279 1.649 -4.161 1.00 0.00 C ATOM 945 CD2 TYR A 61 2.955 1.900 -6.127 1.00 0.00 C ATOM 946 CE1 TYR A 61 5.424 1.895 -4.896 1.00 0.00 C ATOM 947 CE2 TYR A 61 4.093 2.146 -6.869 1.00 0.00 C ATOM 948 CZ TYR A 61 5.326 2.142 -6.248 1.00 0.00 C ATOM 949 OH TYR A 61 6.463 2.389 -6.983 1.00 0.00 O ATOM 0 H TYR A 61 -0.480 0.559 -3.363 1.00 0.00 H new ATOM 0 HA TYR A 61 1.556 -0.601 -4.765 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.932 1.871 -4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.890 1.823 -2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.359 1.455 -3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.992 1.904 -6.616 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.390 1.894 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.019 2.340 -7.929 1.00 0.00 H new ATOM 0 HH TYR A 61 6.220 2.542 -7.920 1.00 0.00 H new