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= -0.69 X(o=-0.69,f=-0.41) USER MOD Single : A 19 GLN : amide:sc= -0.283 X(o=-0.28,f=-0.029) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0215) USER MOD Single : A 26 SER OG : rot -101:sc= 0.0301 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.928 K(o=-0.93,f=-8.8!) USER MOD Single : A 31 GLN : amide:sc= -0.138 K(o=-0.14,f=-1.4) USER MOD Single : A 35 GLN : amide:sc= -1.14 K(o=-1.1,f=-5.9!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -5.86! C(o=-5.9!,f=-5.8!) USER MOD Single : A 42 THR OG1 : rot 40:sc= 0.353 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -60:sc= 0.185 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 54 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00404) 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 -3.941 8.350 13.771 1.00 0.00 N ATOM 219 CA HIS A 17 -3.830 6.902 13.893 1.00 0.00 C ATOM 220 C HIS A 17 -5.169 6.286 14.290 1.00 0.00 C ATOM 221 O HIS A 17 -5.537 5.215 13.808 1.00 0.00 O ATOM 222 CB HIS A 17 -2.763 6.535 14.923 1.00 0.00 C ATOM 223 CG HIS A 17 -3.275 6.503 16.331 1.00 0.00 C ATOM 224 ND1 HIS A 17 -3.482 5.333 17.030 1.00 0.00 N ATOM 225 CD2 HIS A 17 -3.619 7.507 17.171 1.00 0.00 C ATOM 226 CE1 HIS A 17 -3.934 5.618 18.238 1.00 0.00 C ATOM 227 NE2 HIS A 17 -4.026 6.932 18.349 1.00 0.00 N ATOM 0 HA HIS A 17 -3.539 6.502 12.922 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.350 5.558 14.673 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.945 7.253 14.859 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.580 8.564 16.955 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.186 4.900 19.004 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.347 7.436 19.175 1.00 0.00 H new ATOM 236 N GLU A 18 -5.892 6.970 15.170 1.00 0.00 N ATOM 237 CA GLU A 18 -7.189 6.489 15.631 1.00 0.00 C ATOM 238 C GLU A 18 -8.045 6.021 14.459 1.00 0.00 C ATOM 239 O GLU A 18 -8.589 4.918 14.476 1.00 0.00 O ATOM 240 CB GLU A 18 -7.921 7.589 16.404 1.00 0.00 C ATOM 241 CG GLU A 18 -9.184 7.108 17.098 1.00 0.00 C ATOM 242 CD GLU A 18 -9.615 8.026 18.226 1.00 0.00 C ATOM 243 OE1 GLU A 18 -9.780 9.238 17.975 1.00 0.00 O ATOM 244 OE2 GLU A 18 -9.789 7.531 19.359 1.00 0.00 O ATOM 0 H GLU A 18 -5.602 7.859 15.578 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.017 5.641 16.294 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.245 8.009 17.149 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.179 8.395 15.716 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.990 7.033 16.368 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.018 6.106 17.493 1.00 0.00 H new ATOM 251 N GLN A 19 -8.159 6.869 13.441 1.00 0.00 N ATOM 252 CA GLN A 19 -8.949 6.543 12.259 1.00 0.00 C ATOM 253 C GLN A 19 -8.200 5.570 11.355 1.00 0.00 C ATOM 254 O GLN A 19 -8.776 4.606 10.849 1.00 0.00 O ATOM 255 CB GLN A 19 -9.295 7.815 11.484 1.00 0.00 C ATOM 256 CG GLN A 19 -8.076 8.573 10.984 1.00 0.00 C ATOM 257 CD GLN A 19 -8.395 10.006 10.605 1.00 0.00 C ATOM 258 OE1 GLN A 19 -8.817 10.803 11.444 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.193 10.342 9.336 1.00 0.00 N ATOM 0 H GLN A 19 -7.714 7.787 13.411 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.871 6.066 12.590 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -9.924 7.552 10.633 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.884 8.472 12.124 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.308 8.568 11.757 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.661 8.056 10.119 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -7.842 9.649 8.675 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.389 11.293 9.023 1.00 0.00 H new ATOM 268 N LEU A 20 -6.913 5.829 11.155 1.00 0.00 N ATOM 269 CA LEU A 20 -6.083 4.976 10.310 1.00 0.00 C ATOM 270 C LEU A 20 -6.410 3.503 10.537 1.00 0.00 C ATOM 271 O LEU A 20 -6.688 2.765 9.591 1.00 0.00 O ATOM 272 CB LEU A 20 -4.601 5.230 10.592 1.00 0.00 C ATOM 273 CG LEU A 20 -3.619 4.707 9.544 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.451 5.715 8.419 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.275 4.389 10.184 1.00 0.00 C ATOM 0 H LEU A 20 -6.421 6.622 11.566 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.295 5.221 9.269 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.451 6.304 10.697 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.352 4.778 11.552 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.024 3.787 9.122 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.748 5.325 7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.415 5.892 7.942 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.069 6.652 8.824 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.588 4.018 9.423 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.864 5.292 10.634 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.409 3.629 10.953 1.00 0.00 H new ATOM 287 N SER A 21 -6.375 3.081 11.797 1.00 0.00 N ATOM 288 CA SER A 21 -6.666 1.696 12.148 1.00 0.00 C ATOM 289 C SER A 21 -7.876 1.182 11.374 1.00 0.00 C ATOM 290 O SER A 21 -7.779 0.211 10.624 1.00 0.00 O ATOM 291 CB SER A 21 -6.918 1.571 13.652 1.00 0.00 C ATOM 292 OG SER A 21 -5.706 1.656 14.381 1.00 0.00 O ATOM 0 H SER A 21 -6.148 3.679 12.592 1.00 0.00 H new ATOM 0 HA SER A 21 -5.801 1.090 11.880 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.597 2.359 13.977 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.408 0.621 13.864 1.00 0.00 H new ATOM 0 HG SER A 21 -5.894 1.575 15.339 1.00 0.00 H new ATOM 298 N ALA A 22 -9.015 1.841 11.561 1.00 0.00 N ATOM 299 CA ALA A 22 -10.244 1.453 10.880 1.00 0.00 C ATOM 300 C ALA A 22 -9.971 1.082 9.426 1.00 0.00 C ATOM 301 O ALA A 22 -10.272 -0.031 8.992 1.00 0.00 O ATOM 302 CB ALA A 22 -11.267 2.575 10.957 1.00 0.00 C ATOM 0 H ALA A 22 -9.112 2.647 12.179 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.647 0.574 11.383 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.180 2.271 10.444 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.492 2.791 12.001 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.864 3.469 10.481 1.00 0.00 H new ATOM 308 N LEU A 23 -9.401 2.019 8.678 1.00 0.00 N ATOM 309 CA LEU A 23 -9.088 1.790 7.271 1.00 0.00 C ATOM 310 C LEU A 23 -8.390 0.448 7.080 1.00 0.00 C ATOM 311 O LEU A 23 -8.882 -0.423 6.362 1.00 0.00 O ATOM 312 CB LEU A 23 -8.206 2.919 6.735 1.00 0.00 C ATOM 313 CG LEU A 23 -8.909 4.248 6.458 1.00 0.00 C ATOM 314 CD1 LEU A 23 -7.894 5.332 6.134 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.910 4.095 5.321 1.00 0.00 C ATOM 0 H LEU A 23 -9.146 2.945 9.021 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.024 1.773 6.713 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.404 3.098 7.452 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.738 2.579 5.811 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.451 4.544 7.356 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.413 6.270 5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.217 5.460 6.978 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.323 5.044 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.401 5.051 5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -9.389 3.775 4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -10.657 3.349 5.592 1.00 0.00 H new ATOM 327 N LYS A 24 -7.242 0.287 7.728 1.00 0.00 N ATOM 328 CA LYS A 24 -6.476 -0.950 7.633 1.00 0.00 C ATOM 329 C LYS A 24 -7.391 -2.166 7.740 1.00 0.00 C ATOM 330 O LYS A 24 -7.323 -3.081 6.921 1.00 0.00 O ATOM 331 CB LYS A 24 -5.411 -1.001 8.731 1.00 0.00 C ATOM 332 CG LYS A 24 -4.140 -0.247 8.381 1.00 0.00 C ATOM 333 CD LYS A 24 -2.937 -0.806 9.124 1.00 0.00 C ATOM 334 CE LYS A 24 -1.696 0.040 8.890 1.00 0.00 C ATOM 335 NZ LYS A 24 -1.246 -0.016 7.472 1.00 0.00 N ATOM 0 H LYS A 24 -6.821 0.998 8.325 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.986 -0.971 6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.828 -0.587 9.649 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.161 -2.042 8.935 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.965 -0.306 7.307 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.262 0.808 8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.154 -0.848 10.191 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.749 -1.829 8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.904 1.074 9.164 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.892 -0.306 9.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.351 0.504 7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.104 -1.007 7.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.968 0.416 6.861 1.00 0.00 H new ATOM 349 N GLY A 25 -8.248 -2.168 8.757 1.00 0.00 N ATOM 350 CA GLY A 25 -9.166 -3.276 8.952 1.00 0.00 C ATOM 351 C GLY A 25 -9.981 -3.578 7.711 1.00 0.00 C ATOM 352 O GLY A 25 -9.865 -4.658 7.131 1.00 0.00 O ATOM 0 H GLY A 25 -8.323 -1.423 9.449 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.603 -4.164 9.238 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.839 -3.045 9.778 1.00 0.00 H new ATOM 356 N SER A 26 -10.810 -2.623 7.301 1.00 0.00 N ATOM 357 CA SER A 26 -11.652 -2.795 6.124 1.00 0.00 C ATOM 358 C SER A 26 -10.886 -3.493 5.004 1.00 0.00 C ATOM 359 O SER A 26 -11.327 -4.515 4.479 1.00 0.00 O ATOM 360 CB SER A 26 -12.167 -1.440 5.637 1.00 0.00 C ATOM 361 OG SER A 26 -13.386 -1.581 4.928 1.00 0.00 O ATOM 0 H SER A 26 -10.916 -1.722 7.767 1.00 0.00 H new ATOM 0 HA SER A 26 -12.501 -3.419 6.404 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.313 -0.776 6.489 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.421 -0.974 4.994 1.00 0.00 H new ATOM 0 HG SER A 26 -13.212 -1.533 3.965 1.00 0.00 H new ATOM 367 N PHE A 27 -9.736 -2.934 4.646 1.00 0.00 N ATOM 368 CA PHE A 27 -8.907 -3.500 3.589 1.00 0.00 C ATOM 369 C PHE A 27 -8.889 -5.024 3.670 1.00 0.00 C ATOM 370 O PHE A 27 -9.090 -5.712 2.669 1.00 0.00 O ATOM 371 CB PHE A 27 -7.480 -2.957 3.683 1.00 0.00 C ATOM 372 CG PHE A 27 -6.652 -3.229 2.460 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.026 -4.453 2.288 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.500 -2.260 1.480 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.265 -4.706 1.163 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.740 -2.508 0.354 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.121 -3.732 0.195 1.00 0.00 C ATOM 0 H PHE A 27 -9.356 -2.089 5.073 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.336 -3.209 2.630 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -7.520 -1.881 3.853 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -6.988 -3.398 4.550 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.134 -5.218 3.042 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.981 -1.301 1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.783 -5.665 1.041 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.630 -1.745 -0.402 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.526 -3.927 -0.685 1.00 0.00 H new ATOM 387 N CYS A 28 -8.646 -5.543 4.868 1.00 0.00 N ATOM 388 CA CYS A 28 -8.600 -6.986 5.081 1.00 0.00 C ATOM 389 C CYS A 28 -9.916 -7.638 4.671 1.00 0.00 C ATOM 390 O CYS A 28 -9.927 -8.640 3.955 1.00 0.00 O ATOM 391 CB CYS A 28 -8.298 -7.297 6.548 1.00 0.00 C ATOM 392 SG CYS A 28 -7.842 -9.018 6.859 1.00 0.00 S ATOM 0 H CYS A 28 -8.478 -4.987 5.707 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.804 -7.395 4.459 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.488 -6.651 6.886 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.174 -7.050 7.148 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.604 -9.182 8.126 1.00 0.00 H new ATOM 398 N ARG A 29 -11.023 -7.065 5.130 1.00 0.00 N ATOM 399 CA ARG A 29 -12.344 -7.593 4.814 1.00 0.00 C ATOM 400 C ARG A 29 -12.603 -7.546 3.311 1.00 0.00 C ATOM 401 O ARG A 29 -12.771 -8.582 2.667 1.00 0.00 O ATOM 402 CB ARG A 29 -13.425 -6.800 5.553 1.00 0.00 C ATOM 403 CG ARG A 29 -13.739 -7.342 6.936 1.00 0.00 C ATOM 404 CD ARG A 29 -15.097 -6.864 7.428 1.00 0.00 C ATOM 405 NE ARG A 29 -16.184 -7.703 6.930 1.00 0.00 N ATOM 406 CZ ARG A 29 -17.400 -7.722 7.464 1.00 0.00 C ATOM 407 NH1 ARG A 29 -17.682 -6.952 8.506 1.00 0.00 N ATOM 408 NH2 ARG A 29 -18.337 -8.512 6.955 1.00 0.00 N ATOM 0 H ARG A 29 -11.031 -6.235 5.722 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.379 -8.633 5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.105 -5.762 5.643 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -14.337 -6.801 4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -13.722 -8.432 6.913 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.966 -7.026 7.636 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.109 -6.864 8.518 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.257 -5.835 7.108 1.00 0.00 H new ATOM 0 HE ARG A 29 -15.999 -8.307 6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.964 -6.343 8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -18.617 -6.968 8.914 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -18.124 -9.105 6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.271 -8.526 7.366 1.00 0.00 H new ATOM 422 N ASN A 30 -12.632 -6.338 2.758 1.00 0.00 N ATOM 423 CA ASN A 30 -12.871 -6.157 1.331 1.00 0.00 C ATOM 424 C ASN A 30 -11.675 -5.489 0.659 1.00 0.00 C ATOM 425 O ASN A 30 -11.172 -4.472 1.137 1.00 0.00 O ATOM 426 CB ASN A 30 -14.131 -5.318 1.105 1.00 0.00 C ATOM 427 CG ASN A 30 -14.560 -5.298 -0.349 1.00 0.00 C ATOM 428 OD1 ASN A 30 -13.742 -5.473 -1.252 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.850 -5.086 -0.581 1.00 0.00 N ATOM 0 H ASN A 30 -12.493 -5.470 3.276 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.013 -7.141 0.885 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.943 -5.715 1.715 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.949 -4.297 1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -16.199 -5.063 -1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.492 -4.946 0.199 1.00 0.00 H new ATOM 436 N GLN A 31 -11.227 -6.067 -0.450 1.00 0.00 N ATOM 437 CA GLN A 31 -10.089 -5.528 -1.186 1.00 0.00 C ATOM 438 C GLN A 31 -10.281 -4.042 -1.471 1.00 0.00 C ATOM 439 O GLN A 31 -9.418 -3.222 -1.156 1.00 0.00 O ATOM 440 CB GLN A 31 -9.896 -6.290 -2.498 1.00 0.00 C ATOM 441 CG GLN A 31 -9.369 -7.704 -2.308 1.00 0.00 C ATOM 442 CD GLN A 31 -7.960 -7.731 -1.751 1.00 0.00 C ATOM 443 OE1 GLN A 31 -7.245 -6.730 -1.789 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.552 -8.882 -1.229 1.00 0.00 N ATOM 0 H GLN A 31 -11.634 -6.908 -0.859 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.198 -5.650 -0.569 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.848 -6.334 -3.027 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.205 -5.735 -3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -10.032 -8.248 -1.635 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.388 -8.226 -3.265 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.178 -9.687 -1.218 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.613 -8.961 -0.839 1.00 0.00 H new ATOM 453 N PHE A 32 -11.417 -3.701 -2.071 1.00 0.00 N ATOM 454 CA PHE A 32 -11.721 -2.314 -2.400 1.00 0.00 C ATOM 455 C PHE A 32 -13.173 -1.981 -2.066 1.00 0.00 C ATOM 456 O PHE A 32 -14.075 -2.804 -2.218 1.00 0.00 O ATOM 457 CB PHE A 32 -11.455 -2.049 -3.883 1.00 0.00 C ATOM 458 CG PHE A 32 -10.097 -2.503 -4.339 1.00 0.00 C ATOM 459 CD1 PHE A 32 -9.806 -3.852 -4.454 1.00 0.00 C ATOM 460 CD2 PHE A 32 -9.111 -1.580 -4.651 1.00 0.00 C ATOM 461 CE1 PHE A 32 -8.558 -4.273 -4.872 1.00 0.00 C ATOM 462 CE2 PHE A 32 -7.862 -1.995 -5.071 1.00 0.00 C ATOM 463 CZ PHE A 32 -7.584 -3.343 -5.181 1.00 0.00 C ATOM 0 H PHE A 32 -12.142 -4.367 -2.339 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.072 -1.675 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.217 -2.555 -4.477 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.556 -0.981 -4.077 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.563 -4.584 -4.214 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -9.322 -0.524 -4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.344 -5.328 -4.957 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.103 -1.265 -5.313 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.608 -3.670 -5.508 1.00 0.00 H new ATOM 473 N PRO A 33 -13.403 -0.745 -1.598 1.00 0.00 N ATOM 474 CA PRO A 33 -14.743 -0.275 -1.232 1.00 0.00 C ATOM 475 C PRO A 33 -15.643 -0.089 -2.447 1.00 0.00 C ATOM 476 O PRO A 33 -15.214 -0.274 -3.585 1.00 0.00 O ATOM 477 CB PRO A 33 -14.472 1.072 -0.556 1.00 0.00 C ATOM 478 CG PRO A 33 -13.178 1.532 -1.132 1.00 0.00 C ATOM 479 CD PRO A 33 -12.374 0.288 -1.392 1.00 0.00 C ATOM 0 HA PRO A 33 -15.267 -0.989 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.271 1.785 -0.759 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.408 0.966 0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.338 2.092 -2.053 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.658 2.196 -0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.734 0.398 -2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.724 0.046 -0.551 1.00 0.00 H new ATOM 487 N GLY A 34 -16.897 0.279 -2.198 1.00 0.00 N ATOM 488 CA GLY A 34 -17.840 0.484 -3.283 1.00 0.00 C ATOM 489 C GLY A 34 -18.628 1.770 -3.131 1.00 0.00 C ATOM 490 O GLY A 34 -18.188 2.830 -3.572 1.00 0.00 O ATOM 0 H GLY A 34 -17.276 0.439 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.301 0.502 -4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.530 -0.359 -3.325 1.00 0.00 H new ATOM 494 N GLN A 35 -19.798 1.674 -2.506 1.00 0.00 N ATOM 495 CA GLN A 35 -20.651 2.838 -2.300 1.00 0.00 C ATOM 496 C GLN A 35 -21.071 2.952 -0.838 1.00 0.00 C ATOM 497 O GLN A 35 -21.176 4.053 -0.297 1.00 0.00 O ATOM 498 CB GLN A 35 -21.888 2.755 -3.195 1.00 0.00 C ATOM 499 CG GLN A 35 -22.666 1.459 -3.037 1.00 0.00 C ATOM 500 CD GLN A 35 -22.179 0.369 -3.973 1.00 0.00 C ATOM 501 OE1 GLN A 35 -21.044 0.405 -4.448 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.037 -0.609 -4.241 1.00 0.00 N ATOM 0 H GLN A 35 -20.176 0.803 -2.134 1.00 0.00 H new ATOM 0 HA GLN A 35 -20.080 3.728 -2.565 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.546 3.594 -2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -21.581 2.861 -4.236 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -22.582 1.113 -2.007 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -23.723 1.649 -3.225 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -23.968 -0.599 -3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -22.765 -1.370 -4.863 1.00 0.00 H new ATOM 511 N SER A 36 -21.312 1.808 -0.206 1.00 0.00 N ATOM 512 CA SER A 36 -21.725 1.781 1.193 1.00 0.00 C ATOM 513 C SER A 36 -20.521 1.932 2.118 1.00 0.00 C ATOM 514 O SER A 36 -20.458 2.861 2.922 1.00 0.00 O ATOM 515 CB SER A 36 -22.460 0.476 1.503 1.00 0.00 C ATOM 516 OG SER A 36 -22.666 0.325 2.897 1.00 0.00 O ATOM 0 H SER A 36 -21.229 0.888 -0.639 1.00 0.00 H new ATOM 0 HA SER A 36 -22.400 2.620 1.364 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.420 0.464 0.987 1.00 0.00 H new ATOM 0 HB3 SER A 36 -21.884 -0.368 1.124 1.00 0.00 H new ATOM 0 HG SER A 36 -23.139 -0.516 3.069 1.00 0.00 H new ATOM 522 N GLU A 37 -19.570 1.012 1.996 1.00 0.00 N ATOM 523 CA GLU A 37 -18.368 1.043 2.822 1.00 0.00 C ATOM 524 C GLU A 37 -17.821 2.463 2.935 1.00 0.00 C ATOM 525 O GLU A 37 -17.595 2.968 4.034 1.00 0.00 O ATOM 526 CB GLU A 37 -17.298 0.117 2.240 1.00 0.00 C ATOM 527 CG GLU A 37 -16.372 -0.477 3.287 1.00 0.00 C ATOM 528 CD GLU A 37 -15.730 -1.773 2.831 1.00 0.00 C ATOM 529 OE1 GLU A 37 -14.665 -1.710 2.181 1.00 0.00 O ATOM 530 OE2 GLU A 37 -16.292 -2.849 3.122 1.00 0.00 O ATOM 0 H GLU A 37 -19.608 0.237 1.334 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.635 0.695 3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.786 -0.693 1.698 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.704 0.673 1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -15.592 0.245 3.528 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -16.934 -0.657 4.203 1.00 0.00 H new ATOM 537 N VAL A 38 -17.610 3.102 1.788 1.00 0.00 N ATOM 538 CA VAL A 38 -17.090 4.464 1.757 1.00 0.00 C ATOM 539 C VAL A 38 -17.916 5.389 2.644 1.00 0.00 C ATOM 540 O VAL A 38 -17.403 5.967 3.601 1.00 0.00 O ATOM 541 CB VAL A 38 -17.076 5.026 0.323 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.549 6.453 0.313 1.00 0.00 C ATOM 543 CG2 VAL A 38 -16.243 4.136 -0.589 1.00 0.00 C ATOM 0 H VAL A 38 -17.791 2.698 0.869 1.00 0.00 H new ATOM 0 HA VAL A 38 -16.068 4.421 2.134 1.00 0.00 H new ATOM 0 HB VAL A 38 -18.099 5.039 -0.053 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.547 6.833 -0.709 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.189 7.082 0.932 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.533 6.469 0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.244 4.547 -1.598 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -15.220 4.090 -0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.669 3.133 -0.606 1.00 0.00 H new ATOM 553 N GLU A 39 -19.199 5.521 2.319 1.00 0.00 N ATOM 554 CA GLU A 39 -20.095 6.376 3.088 1.00 0.00 C ATOM 555 C GLU A 39 -19.815 6.254 4.584 1.00 0.00 C ATOM 556 O GLU A 39 -19.888 7.236 5.322 1.00 0.00 O ATOM 557 CB GLU A 39 -21.553 6.013 2.800 1.00 0.00 C ATOM 558 CG GLU A 39 -22.134 6.734 1.595 1.00 0.00 C ATOM 559 CD GLU A 39 -22.744 8.075 1.956 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.699 8.093 2.761 1.00 0.00 O ATOM 561 OE2 GLU A 39 -22.268 9.104 1.435 1.00 0.00 O ATOM 0 H GLU A 39 -19.640 5.048 1.530 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.918 7.408 2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.626 4.937 2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -22.156 6.245 3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.350 6.884 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.895 6.106 1.132 1.00 0.00 H new ATOM 568 N HIS A 40 -19.496 5.041 5.023 1.00 0.00 N ATOM 569 CA HIS A 40 -19.204 4.788 6.429 1.00 0.00 C ATOM 570 C HIS A 40 -17.845 5.367 6.814 1.00 0.00 C ATOM 571 O HIS A 40 -17.739 6.154 7.755 1.00 0.00 O ATOM 572 CB HIS A 40 -19.233 3.287 6.717 1.00 0.00 C ATOM 573 CG HIS A 40 -18.766 2.933 8.095 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.293 3.498 9.237 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.816 2.063 8.511 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.687 2.992 10.296 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.786 2.118 9.883 1.00 0.00 N ATOM 0 H HIS A 40 -19.433 4.217 4.425 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.971 5.279 7.028 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.250 2.919 6.581 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.608 2.773 5.987 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.197 1.441 7.881 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -18.893 3.249 11.325 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.169 1.573 10.485 1.00 0.00 H new ATOM 586 N LEU A 41 -16.810 4.969 6.083 1.00 0.00 N ATOM 587 CA LEU A 41 -15.457 5.447 6.348 1.00 0.00 C ATOM 588 C LEU A 41 -15.416 6.971 6.385 1.00 0.00 C ATOM 589 O LEU A 41 -14.802 7.565 7.273 1.00 0.00 O ATOM 590 CB LEU A 41 -14.493 4.925 5.282 1.00 0.00 C ATOM 591 CG LEU A 41 -14.344 3.405 5.197 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.623 3.010 3.919 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.605 2.873 6.416 1.00 0.00 C ATOM 0 H LEU A 41 -16.881 4.317 5.302 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.149 5.070 7.323 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.824 5.292 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.509 5.356 5.468 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.340 2.962 5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.526 1.925 3.876 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.193 3.358 3.057 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.632 3.463 3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.508 1.790 6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.614 3.323 6.466 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -14.163 3.124 7.318 1.00 0.00 H new ATOM 605 N THR A 42 -16.075 7.600 5.418 1.00 0.00 N ATOM 606 CA THR A 42 -16.115 9.054 5.340 1.00 0.00 C ATOM 607 C THR A 42 -16.514 9.667 6.677 1.00 0.00 C ATOM 608 O THR A 42 -16.253 10.842 6.938 1.00 0.00 O ATOM 609 CB THR A 42 -17.099 9.534 4.255 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.237 8.666 4.210 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.426 9.567 2.892 1.00 0.00 C ATOM 0 H THR A 42 -16.589 7.124 4.677 1.00 0.00 H new ATOM 0 HA THR A 42 -15.109 9.382 5.078 1.00 0.00 H new ATOM 0 HB THR A 42 -17.422 10.544 4.507 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.494 8.416 5.122 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.139 9.909 2.142 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.576 10.249 2.922 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.079 8.567 2.633 1.00 0.00 H new ATOM 619 N LYS A 43 -17.147 8.862 7.524 1.00 0.00 N ATOM 620 CA LYS A 43 -17.581 9.323 8.839 1.00 0.00 C ATOM 621 C LYS A 43 -16.712 8.724 9.940 1.00 0.00 C ATOM 622 O LYS A 43 -16.556 9.312 11.010 1.00 0.00 O ATOM 623 CB LYS A 43 -19.047 8.952 9.073 1.00 0.00 C ATOM 624 CG LYS A 43 -20.012 9.674 8.149 1.00 0.00 C ATOM 625 CD LYS A 43 -21.451 9.260 8.412 1.00 0.00 C ATOM 626 CE LYS A 43 -21.762 7.905 7.797 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.192 7.530 7.974 1.00 0.00 N ATOM 0 H LYS A 43 -17.371 7.887 7.324 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.477 10.408 8.869 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.166 7.877 8.941 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.310 9.177 10.107 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.911 10.751 8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.754 9.459 7.112 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.629 9.223 9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -22.127 10.010 8.003 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.521 7.925 6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -21.128 7.145 8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.363 6.600 7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.416 7.486 8.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.797 8.242 7.516 1.00 0.00 H new ATOM 641 N VAL A 44 -16.147 7.551 9.670 1.00 0.00 N ATOM 642 CA VAL A 44 -15.291 6.874 10.637 1.00 0.00 C ATOM 643 C VAL A 44 -13.939 7.569 10.756 1.00 0.00 C ATOM 644 O VAL A 44 -13.342 7.611 11.832 1.00 0.00 O ATOM 645 CB VAL A 44 -15.066 5.401 10.252 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.278 4.680 11.335 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.396 4.707 10.000 1.00 0.00 C ATOM 0 H VAL A 44 -16.267 7.050 8.790 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.804 6.917 11.598 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.485 5.370 9.330 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.129 3.640 11.045 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.310 5.163 11.463 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.830 4.719 12.274 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.218 3.666 9.729 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.004 4.748 10.903 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.920 5.209 9.187 1.00 0.00 H new ATOM 657 N THR A 45 -13.461 8.116 9.642 1.00 0.00 N ATOM 658 CA THR A 45 -12.179 8.809 9.620 1.00 0.00 C ATOM 659 C THR A 45 -12.370 10.313 9.462 1.00 0.00 C ATOM 660 O THR A 45 -11.640 11.108 10.052 1.00 0.00 O ATOM 661 CB THR A 45 -11.281 8.294 8.480 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.724 8.828 7.228 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.298 6.773 8.423 1.00 0.00 C ATOM 0 H THR A 45 -13.943 8.092 8.743 1.00 0.00 H new ATOM 0 HA THR A 45 -11.693 8.605 10.574 1.00 0.00 H new ATOM 0 HB THR A 45 -10.260 8.623 8.674 1.00 0.00 H new ATOM 0 HG1 THR A 45 -12.649 8.549 7.062 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.657 6.432 7.610 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.933 6.369 9.367 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.317 6.427 8.251 1.00 0.00 H new ATOM 671 N GLY A 46 -13.359 10.699 8.660 1.00 0.00 N ATOM 672 CA GLY A 46 -13.628 12.107 8.438 1.00 0.00 C ATOM 673 C GLY A 46 -13.003 12.623 7.157 1.00 0.00 C ATOM 674 O GLY A 46 -13.298 13.735 6.718 1.00 0.00 O ATOM 0 H GLY A 46 -13.978 10.061 8.160 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.706 12.266 8.402 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.248 12.683 9.282 1.00 0.00 H new ATOM 678 N LEU A 47 -12.137 11.814 6.556 1.00 0.00 N ATOM 679 CA LEU A 47 -11.467 12.195 5.318 1.00 0.00 C ATOM 680 C LEU A 47 -12.463 12.294 4.168 1.00 0.00 C ATOM 681 O LEU A 47 -13.491 11.616 4.164 1.00 0.00 O ATOM 682 CB LEU A 47 -10.373 11.183 4.975 1.00 0.00 C ATOM 683 CG LEU A 47 -9.322 10.937 6.058 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.750 9.532 5.939 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.212 11.975 5.970 1.00 0.00 C ATOM 0 H LEU A 47 -11.883 10.890 6.906 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.013 13.175 5.466 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.848 10.232 4.735 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.863 11.521 4.073 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.804 11.030 7.031 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.004 9.376 6.718 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.551 8.802 6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.284 9.410 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.473 11.784 6.748 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -7.734 11.914 4.993 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.634 12.971 6.106 1.00 0.00 H new ATOM 697 N SER A 48 -12.151 13.141 3.192 1.00 0.00 N ATOM 698 CA SER A 48 -13.021 13.330 2.036 1.00 0.00 C ATOM 699 C SER A 48 -13.242 12.011 1.303 1.00 0.00 C ATOM 700 O SER A 48 -12.354 11.158 1.250 1.00 0.00 O ATOM 701 CB SER A 48 -12.420 14.363 1.083 1.00 0.00 C ATOM 702 OG SER A 48 -12.364 15.644 1.686 1.00 0.00 O ATOM 0 H SER A 48 -11.303 13.707 3.178 1.00 0.00 H new ATOM 0 HA SER A 48 -13.985 13.694 2.392 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.417 14.052 0.790 1.00 0.00 H new ATOM 0 HB3 SER A 48 -13.017 14.412 0.172 1.00 0.00 H new ATOM 0 HG SER A 48 -11.974 16.285 1.056 1.00 0.00 H new ATOM 708 N THR A 49 -14.434 11.849 0.735 1.00 0.00 N ATOM 709 CA THR A 49 -14.774 10.634 0.005 1.00 0.00 C ATOM 710 C THR A 49 -13.647 10.225 -0.936 1.00 0.00 C ATOM 711 O THR A 49 -13.409 9.037 -1.156 1.00 0.00 O ATOM 712 CB THR A 49 -16.068 10.813 -0.811 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.945 11.727 -0.143 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.772 9.479 -1.008 1.00 0.00 C ATOM 0 H THR A 49 -15.180 12.544 0.767 1.00 0.00 H new ATOM 0 HA THR A 49 -14.926 9.851 0.748 1.00 0.00 H new ATOM 0 HB THR A 49 -15.803 11.214 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.765 11.837 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.683 9.630 -1.587 1.00 0.00 H new ATOM 0 HG22 THR A 49 -16.112 8.795 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 49 -17.026 9.055 -0.037 1.00 0.00 H new ATOM 722 N ARG A 50 -12.954 11.215 -1.489 1.00 0.00 N ATOM 723 CA ARG A 50 -11.851 10.957 -2.407 1.00 0.00 C ATOM 724 C ARG A 50 -10.616 10.473 -1.651 1.00 0.00 C ATOM 725 O ARG A 50 -9.962 9.516 -2.061 1.00 0.00 O ATOM 726 CB ARG A 50 -11.513 12.220 -3.201 1.00 0.00 C ATOM 727 CG ARG A 50 -10.254 12.093 -4.042 1.00 0.00 C ATOM 728 CD ARG A 50 -10.183 13.178 -5.106 1.00 0.00 C ATOM 729 NE ARG A 50 -11.291 13.089 -6.053 1.00 0.00 N ATOM 730 CZ ARG A 50 -11.704 14.109 -6.798 1.00 0.00 C ATOM 731 NH1 ARG A 50 -11.103 15.287 -6.707 1.00 0.00 N ATOM 732 NH2 ARG A 50 -12.719 13.950 -7.637 1.00 0.00 N ATOM 0 H ARG A 50 -13.137 12.204 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.163 10.174 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.352 12.464 -3.853 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.394 13.053 -2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.377 12.156 -3.398 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.230 11.113 -4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -10.193 14.157 -4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.239 13.097 -5.644 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.774 12.196 -6.148 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -10.321 15.412 -6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.422 16.068 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -13.183 13.045 -7.711 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -13.036 14.733 -8.209 1.00 0.00 H new ATOM 746 N GLU A 51 -10.304 11.145 -0.547 1.00 0.00 N ATOM 747 CA GLU A 51 -9.148 10.783 0.265 1.00 0.00 C ATOM 748 C GLU A 51 -9.264 9.348 0.769 1.00 0.00 C ATOM 749 O GLU A 51 -8.297 8.586 0.738 1.00 0.00 O ATOM 750 CB GLU A 51 -9.008 11.743 1.449 1.00 0.00 C ATOM 751 CG GLU A 51 -8.237 13.009 1.117 1.00 0.00 C ATOM 752 CD GLU A 51 -6.871 12.722 0.525 1.00 0.00 C ATOM 753 OE1 GLU A 51 -5.905 12.579 1.302 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.769 12.643 -0.718 1.00 0.00 O ATOM 0 H GLU A 51 -10.835 11.942 -0.195 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.259 10.858 -0.361 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.002 12.015 1.805 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.507 11.226 2.268 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.815 13.608 0.413 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.119 13.606 2.022 1.00 0.00 H new ATOM 761 N VAL A 52 -10.454 8.986 1.236 1.00 0.00 N ATOM 762 CA VAL A 52 -10.699 7.642 1.748 1.00 0.00 C ATOM 763 C VAL A 52 -10.356 6.586 0.704 1.00 0.00 C ATOM 764 O VAL A 52 -9.631 5.632 0.987 1.00 0.00 O ATOM 765 CB VAL A 52 -12.168 7.464 2.179 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.407 6.051 2.688 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.540 8.491 3.237 1.00 0.00 C ATOM 0 H VAL A 52 -11.264 9.604 1.271 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.055 7.512 2.618 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.806 7.624 1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.449 5.944 2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.182 5.336 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.761 5.859 3.545 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.581 8.351 3.530 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.898 8.365 4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.409 9.494 2.832 1.00 0.00 H new ATOM 777 N ARG A 53 -10.880 6.763 -0.504 1.00 0.00 N ATOM 778 CA ARG A 53 -10.628 5.825 -1.591 1.00 0.00 C ATOM 779 C ARG A 53 -9.172 5.890 -2.041 1.00 0.00 C ATOM 780 O ARG A 53 -8.559 4.869 -2.351 1.00 0.00 O ATOM 781 CB ARG A 53 -11.553 6.122 -2.773 1.00 0.00 C ATOM 782 CG ARG A 53 -12.903 5.429 -2.681 1.00 0.00 C ATOM 783 CD ARG A 53 -13.639 5.463 -4.010 1.00 0.00 C ATOM 784 NE ARG A 53 -13.193 4.404 -4.911 1.00 0.00 N ATOM 785 CZ ARG A 53 -13.810 4.097 -6.047 1.00 0.00 C ATOM 786 NH1 ARG A 53 -14.893 4.765 -6.419 1.00 0.00 N ATOM 787 NH2 ARG A 53 -13.343 3.120 -6.814 1.00 0.00 N ATOM 0 H ARG A 53 -11.482 7.547 -0.755 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.830 4.819 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.711 7.199 -2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.059 5.816 -3.695 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.761 4.394 -2.369 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.510 5.913 -1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.710 5.362 -3.834 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.484 6.432 -4.485 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.362 3.871 -4.654 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.255 5.517 -5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.364 4.527 -7.292 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.510 2.604 -6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -13.817 2.885 -7.686 1.00 0.00 H new ATOM 801 N LYS A 54 -8.624 7.100 -2.076 1.00 0.00 N ATOM 802 CA LYS A 54 -7.239 7.301 -2.488 1.00 0.00 C ATOM 803 C LYS A 54 -6.292 6.456 -1.641 1.00 0.00 C ATOM 804 O LYS A 54 -5.469 5.710 -2.172 1.00 0.00 O ATOM 805 CB LYS A 54 -6.861 8.780 -2.373 1.00 0.00 C ATOM 806 CG LYS A 54 -5.723 9.189 -3.292 1.00 0.00 C ATOM 807 CD LYS A 54 -6.221 9.485 -4.697 1.00 0.00 C ATOM 808 CE LYS A 54 -5.157 9.179 -5.740 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.969 10.065 -5.598 1.00 0.00 N ATOM 0 H LYS A 54 -9.117 7.956 -1.824 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.146 6.988 -3.528 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.736 9.389 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.580 8.996 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.226 10.071 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.979 8.393 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.113 8.893 -4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.511 10.533 -4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.847 8.138 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.581 9.298 -6.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.282 9.847 -6.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.265 11.059 -5.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.528 9.909 -4.669 1.00 0.00 H new ATOM 823 N TRP A 55 -6.415 6.578 -0.324 1.00 0.00 N ATOM 824 CA TRP A 55 -5.570 5.823 0.595 1.00 0.00 C ATOM 825 C TRP A 55 -5.427 4.375 0.140 1.00 0.00 C ATOM 826 O TRP A 55 -4.318 3.895 -0.098 1.00 0.00 O ATOM 827 CB TRP A 55 -6.150 5.871 2.010 1.00 0.00 C ATOM 828 CG TRP A 55 -5.328 5.124 3.015 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.279 5.613 3.741 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.484 3.755 3.403 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.773 4.630 4.557 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.496 3.481 4.370 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.363 2.735 3.031 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.365 2.229 4.965 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.230 1.493 3.622 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.238 1.249 4.581 1.00 0.00 C ATOM 0 H TRP A 55 -7.091 7.192 0.131 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.581 6.282 0.599 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.237 6.911 2.324 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.158 5.457 1.996 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -3.903 6.624 3.682 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -2.987 4.738 5.198 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.133 2.914 2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.601 2.039 5.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.902 0.696 3.340 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.161 0.268 5.026 1.00 0.00 H new ATOM 847 N PHE A 56 -6.555 3.683 0.019 1.00 0.00 N ATOM 848 CA PHE A 56 -6.554 2.289 -0.409 1.00 0.00 C ATOM 849 C PHE A 56 -5.452 2.035 -1.433 1.00 0.00 C ATOM 850 O PHE A 56 -4.630 1.134 -1.265 1.00 0.00 O ATOM 851 CB PHE A 56 -7.914 1.915 -1.002 1.00 0.00 C ATOM 852 CG PHE A 56 -8.896 1.415 0.020 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.553 2.301 0.858 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.163 0.061 0.139 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.459 1.845 1.799 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.066 -0.401 1.077 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.714 0.492 1.908 1.00 0.00 C ATOM 0 H PHE A 56 -7.481 4.065 0.211 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.363 1.666 0.465 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.335 2.787 -1.503 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.771 1.148 -1.763 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.356 3.360 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -8.660 -0.641 -0.509 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.966 2.545 2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.265 -1.459 1.160 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.420 0.132 2.642 1.00 0.00 H new ATOM 867 N SER A 57 -5.444 2.834 -2.495 1.00 0.00 N ATOM 868 CA SER A 57 -4.446 2.694 -3.549 1.00 0.00 C ATOM 869 C SER A 57 -3.037 2.687 -2.967 1.00 0.00 C ATOM 870 O SER A 57 -2.230 1.809 -3.273 1.00 0.00 O ATOM 871 CB SER A 57 -4.585 3.828 -4.566 1.00 0.00 C ATOM 872 OG SER A 57 -5.626 3.560 -5.490 1.00 0.00 O ATOM 0 H SER A 57 -6.117 3.585 -2.648 1.00 0.00 H new ATOM 0 HA SER A 57 -4.616 1.742 -4.052 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.788 4.764 -4.046 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.644 3.958 -5.101 1.00 0.00 H new ATOM 0 HG SER A 57 -5.696 4.300 -6.128 1.00 0.00 H new ATOM 878 N ASP A 58 -2.747 3.674 -2.125 1.00 0.00 N ATOM 879 CA ASP A 58 -1.435 3.783 -1.498 1.00 0.00 C ATOM 880 C ASP A 58 -1.059 2.483 -0.795 1.00 0.00 C ATOM 881 O ASP A 58 -0.118 1.798 -1.196 1.00 0.00 O ATOM 882 CB ASP A 58 -1.419 4.940 -0.498 1.00 0.00 C ATOM 883 CG ASP A 58 -0.172 4.944 0.364 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.942 4.917 -0.202 1.00 0.00 O ATOM 885 OD2 ASP A 58 -0.309 4.976 1.605 1.00 0.00 O ATOM 0 H ASP A 58 -3.403 4.409 -1.861 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.701 3.978 -2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.486 5.884 -1.038 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.299 4.875 0.142 1.00 0.00 H new ATOM 890 N ARG A 59 -1.800 2.149 0.257 1.00 0.00 N ATOM 891 CA ARG A 59 -1.543 0.931 1.017 1.00 0.00 C ATOM 892 C ARG A 59 -1.089 -0.198 0.098 1.00 0.00 C ATOM 893 O ARG A 59 -0.095 -0.871 0.369 1.00 0.00 O ATOM 894 CB ARG A 59 -2.799 0.507 1.781 1.00 0.00 C ATOM 895 CG ARG A 59 -2.508 -0.363 2.993 1.00 0.00 C ATOM 896 CD ARG A 59 -2.345 -1.824 2.604 1.00 0.00 C ATOM 897 NE ARG A 59 -1.457 -2.538 3.518 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.924 -3.724 3.248 1.00 0.00 C ATOM 899 NH1 ARG A 59 -1.187 -4.327 2.096 1.00 0.00 N ATOM 900 NH2 ARG A 59 -0.125 -4.311 4.131 1.00 0.00 N ATOM 0 H ARG A 59 -2.583 2.704 0.602 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.745 1.139 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.336 1.399 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.460 -0.035 1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.600 -0.013 3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.319 -0.266 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -3.322 -2.308 2.595 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.949 -1.887 1.590 1.00 0.00 H new ATOM 0 HE ARG A 59 -1.234 -2.102 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.800 -3.880 1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.776 -5.238 1.892 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.080 -3.851 5.018 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.284 -5.222 3.922 1.00 0.00 H new ATOM 914 N ARG A 60 -1.825 -0.402 -0.990 1.00 0.00 N ATOM 915 CA ARG A 60 -1.499 -1.451 -1.949 1.00 0.00 C ATOM 916 C ARG A 60 -0.060 -1.313 -2.437 1.00 0.00 C ATOM 917 O ARG A 60 0.761 -2.208 -2.239 1.00 0.00 O ATOM 918 CB ARG A 60 -2.460 -1.400 -3.139 1.00 0.00 C ATOM 919 CG ARG A 60 -3.857 -1.903 -2.815 1.00 0.00 C ATOM 920 CD ARG A 60 -4.557 -2.443 -4.053 1.00 0.00 C ATOM 921 NE ARG A 60 -4.669 -1.433 -5.102 1.00 0.00 N ATOM 922 CZ ARG A 60 -4.793 -1.724 -6.393 1.00 0.00 C ATOM 923 NH1 ARG A 60 -4.819 -2.988 -6.790 1.00 0.00 N ATOM 924 NH2 ARG A 60 -4.889 -0.749 -7.287 1.00 0.00 N ATOM 0 H ARG A 60 -2.651 0.146 -1.229 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.604 -2.413 -1.447 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.527 -0.373 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.048 -1.996 -3.954 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.797 -2.686 -2.059 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.447 -1.092 -2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -4.007 -3.303 -4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.552 -2.796 -3.782 1.00 0.00 H new ATOM 0 HE ARG A 60 -4.651 -0.450 -4.829 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.744 -3.740 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -4.914 -3.209 -7.781 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.868 0.225 -6.984 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.984 -0.973 -8.278 1.00 0.00 H new ATOM 938 N TYR A 61 0.237 -0.187 -3.076 1.00 0.00 N ATOM 939 CA TYR A 61 1.575 0.067 -3.595 1.00 0.00 C ATOM 940 C TYR A 61 2.639 -0.526 -2.674 1.00 0.00 C ATOM 941 O TYR A 61 3.561 -1.203 -3.127 1.00 0.00 O ATOM 942 CB TYR A 61 1.806 1.571 -3.757 1.00 0.00 C ATOM 943 CG TYR A 61 2.989 1.910 -4.636 1.00 0.00 C ATOM 944 CD1 TYR A 61 2.961 1.650 -6.001 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.131 2.492 -4.102 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.040 1.959 -6.807 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.213 2.805 -4.902 1.00 0.00 C ATOM 948 CZ TYR A 61 5.163 2.537 -6.253 1.00 0.00 C ATOM 949 OH TYR A 61 6.238 2.846 -7.054 1.00 0.00 O ATOM 0 H TYR A 61 -0.431 0.564 -3.247 1.00 0.00 H new ATOM 0 HA TYR A 61 1.655 -0.413 -4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.909 2.025 -4.178 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.956 2.015 -2.773 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.082 1.199 -6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.174 2.703 -3.044 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.004 1.749 -7.866 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.094 3.257 -4.471 1.00 0.00 H new ATOM 0 HH TYR A 61 6.947 3.248 -6.510 1.00 0.00 H new