USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 13 CYS SG : rot -65:sc= -4.78! USER MOD Set 1.2: A 16 CYS SG : rot 30:sc= 0.476 USER MOD Set 1.3: A 29 CYS SG : rot -79:sc= -2.92 USER MOD Set 1.4: A 34 CYS SG : rot -63:sc= -3.39! USER MOD Single : A 17 HIS : no HE2:sc= -1.92! C(o=-1.9!,f=-3.4!) USER MOD Single : A 30 THR OG1 : rot -167:sc= -3.58! USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.507 USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.179 2.094 1.030 1.00 0.00 N ATOM 177 CA ALA A 12 34.179 2.849 0.222 1.00 0.00 C ATOM 178 C ALA A 12 34.735 3.094 -1.175 1.00 0.00 C ATOM 179 O ALA A 12 35.869 3.497 -1.344 1.00 0.00 O ATOM 180 CB ALA A 12 33.892 4.189 0.899 1.00 0.00 C ATOM 0 HA ALA A 12 33.257 2.272 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.161 4.744 0.311 1.00 0.00 H new ATOM 0 HB2 ALA A 12 33.496 4.014 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 12 34.814 4.766 0.970 1.00 0.00 H new ATOM 186 N CYS A 13 33.938 2.846 -2.180 1.00 0.00 N ATOM 187 CA CYS A 13 34.406 3.055 -3.577 1.00 0.00 C ATOM 188 C CYS A 13 34.093 4.491 -4.035 1.00 0.00 C ATOM 189 O CYS A 13 33.157 5.116 -3.570 1.00 0.00 O ATOM 190 CB CYS A 13 33.688 2.068 -4.504 1.00 0.00 C ATOM 191 SG CYS A 13 32.057 1.676 -3.833 1.00 0.00 S ATOM 0 H CYS A 13 32.980 2.507 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 13 35.483 2.893 -3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.588 2.498 -5.501 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.278 1.157 -4.607 1.00 0.00 H new ATOM 0 HG CYS A 13 32.192 1.039 -2.708 1.00 0.00 H new ATOM 196 N PRO A 14 34.859 5.002 -4.967 1.00 0.00 N ATOM 197 CA PRO A 14 34.654 6.375 -5.515 1.00 0.00 C ATOM 198 C PRO A 14 33.327 6.499 -6.270 1.00 0.00 C ATOM 199 O PRO A 14 32.910 5.594 -6.966 1.00 0.00 O ATOM 200 CB PRO A 14 35.856 6.586 -6.453 1.00 0.00 C ATOM 201 CG PRO A 14 36.318 5.209 -6.813 1.00 0.00 C ATOM 202 CD PRO A 14 36.000 4.325 -5.606 1.00 0.00 C ATOM 0 HA PRO A 14 34.598 7.127 -4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 14 35.569 7.150 -7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 14 36.647 7.150 -5.959 1.00 0.00 H new ATOM 0 HG2 PRO A 14 35.807 4.848 -7.706 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.386 5.201 -7.031 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.744 3.310 -5.910 1.00 0.00 H new ATOM 0 HD3 PRO A 14 36.851 4.250 -4.929 1.00 0.00 H new ATOM 210 N ALA A 15 32.669 7.617 -6.136 1.00 0.00 N ATOM 211 CA ALA A 15 31.369 7.821 -6.833 1.00 0.00 C ATOM 212 C ALA A 15 30.305 6.932 -6.186 1.00 0.00 C ATOM 213 O ALA A 15 29.125 7.085 -6.437 1.00 0.00 O ATOM 214 CB ALA A 15 31.503 7.465 -8.323 1.00 0.00 C ATOM 0 H ALA A 15 32.980 8.405 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 15 31.077 8.868 -6.747 1.00 0.00 H new ATOM 0 HB1 ALA A 15 30.546 7.618 -8.821 1.00 0.00 H new ATOM 0 HB2 ALA A 15 32.258 8.103 -8.783 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.801 6.421 -8.422 1.00 0.00 H new ATOM 220 N CYS A 16 30.714 5.997 -5.360 1.00 0.00 N ATOM 221 CA CYS A 16 29.733 5.086 -4.702 1.00 0.00 C ATOM 222 C CYS A 16 30.112 4.929 -3.228 1.00 0.00 C ATOM 223 O CYS A 16 30.932 5.661 -2.702 1.00 0.00 O ATOM 224 CB CYS A 16 29.739 3.711 -5.423 1.00 0.00 C ATOM 225 SG CYS A 16 31.037 3.679 -6.701 1.00 0.00 S ATOM 0 H CYS A 16 31.690 5.828 -5.115 1.00 0.00 H new ATOM 0 HA CYS A 16 28.728 5.503 -4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.910 2.913 -4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 28.766 3.526 -5.878 1.00 0.00 H new ATOM 0 HG CYS A 16 32.015 4.459 -6.346 1.00 0.00 H new ATOM 230 N HIS A 17 29.514 3.982 -2.562 1.00 0.00 N ATOM 231 CA HIS A 17 29.815 3.762 -1.119 1.00 0.00 C ATOM 232 C HIS A 17 29.849 2.263 -0.834 1.00 0.00 C ATOM 233 O HIS A 17 29.616 1.828 0.276 1.00 0.00 O ATOM 234 CB HIS A 17 28.717 4.412 -0.277 1.00 0.00 C ATOM 235 CG HIS A 17 29.102 4.344 1.170 1.00 0.00 C ATOM 236 ND1 HIS A 17 28.650 3.337 2.010 1.00 0.00 N ATOM 237 CD2 HIS A 17 29.902 5.147 1.942 1.00 0.00 C ATOM 238 CE1 HIS A 17 29.180 3.559 3.227 1.00 0.00 C ATOM 239 NE2 HIS A 17 29.950 4.648 3.236 1.00 0.00 N ATOM 0 H HIS A 17 28.823 3.345 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 17 30.781 4.202 -0.871 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.576 5.449 -0.580 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.768 3.901 -0.438 1.00 0.00 H new ATOM 0 HD1 HIS A 17 28.030 2.569 1.753 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.416 6.032 1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.004 2.933 4.089 1.00 0.00 H new ATOM 247 N ALA A 18 30.125 1.469 -1.835 1.00 0.00 N ATOM 248 CA ALA A 18 30.170 -0.009 -1.642 1.00 0.00 C ATOM 249 C ALA A 18 31.633 -0.473 -1.498 1.00 0.00 C ATOM 250 O ALA A 18 32.561 0.281 -1.714 1.00 0.00 O ATOM 251 CB ALA A 18 29.517 -0.683 -2.864 1.00 0.00 C ATOM 0 H ALA A 18 30.323 1.784 -2.785 1.00 0.00 H new ATOM 0 HA ALA A 18 29.629 -0.285 -0.737 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.542 -1.766 -2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.482 -0.351 -2.953 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.064 -0.410 -3.766 1.00 0.00 H new ATOM 257 N PRO A 19 31.834 -1.717 -1.159 1.00 0.00 N ATOM 258 CA PRO A 19 33.198 -2.294 -1.033 1.00 0.00 C ATOM 259 C PRO A 19 33.834 -2.637 -2.401 1.00 0.00 C ATOM 260 O PRO A 19 33.241 -2.462 -3.472 1.00 0.00 O ATOM 261 CB PRO A 19 32.985 -3.556 -0.184 1.00 0.00 C ATOM 262 CG PRO A 19 31.558 -3.963 -0.418 1.00 0.00 C ATOM 263 CD PRO A 19 30.785 -2.697 -0.823 1.00 0.00 C ATOM 0 HA PRO A 19 33.895 -1.586 -0.584 1.00 0.00 H new ATOM 0 HB2 PRO A 19 33.672 -4.348 -0.480 1.00 0.00 H new ATOM 0 HB3 PRO A 19 33.167 -3.354 0.872 1.00 0.00 H new ATOM 0 HG2 PRO A 19 31.497 -4.718 -1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.131 -4.403 0.483 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.131 -2.886 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.154 -2.340 -0.009 1.00 0.00 H new ATOM 271 N LEU A 20 35.054 -3.115 -2.364 1.00 0.00 N ATOM 272 CA LEU A 20 35.780 -3.471 -3.617 1.00 0.00 C ATOM 273 C LEU A 20 36.034 -4.969 -3.652 1.00 0.00 C ATOM 274 O LEU A 20 36.292 -5.591 -2.637 1.00 0.00 O ATOM 275 CB LEU A 20 37.115 -2.727 -3.640 1.00 0.00 C ATOM 276 CG LEU A 20 36.858 -1.217 -3.630 1.00 0.00 C ATOM 277 CD1 LEU A 20 38.193 -0.478 -3.533 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.129 -0.802 -4.919 1.00 0.00 C ATOM 0 H LEU A 20 35.582 -3.275 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 20 35.182 -3.190 -4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.716 -3.010 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.683 -3.004 -4.528 1.00 0.00 H new ATOM 0 HG LEU A 20 36.236 -0.962 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 20 38.014 0.597 -3.526 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.703 -0.767 -2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.815 -0.736 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.949 0.273 -4.905 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.744 -1.056 -5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.177 -1.328 -4.984 1.00 0.00 H new ATOM 290 N GLU A 21 35.966 -5.549 -4.824 1.00 0.00 N ATOM 291 CA GLU A 21 36.207 -7.013 -4.968 1.00 0.00 C ATOM 292 C GLU A 21 37.512 -7.227 -5.726 1.00 0.00 C ATOM 293 O GLU A 21 37.627 -6.921 -6.899 1.00 0.00 O ATOM 294 CB GLU A 21 35.040 -7.643 -5.728 1.00 0.00 C ATOM 295 CG GLU A 21 33.842 -7.807 -4.791 1.00 0.00 C ATOM 296 CD GLU A 21 34.145 -8.892 -3.758 1.00 0.00 C ATOM 297 OE1 GLU A 21 35.005 -9.714 -4.027 1.00 0.00 O ATOM 298 OE2 GLU A 21 33.511 -8.885 -2.714 1.00 0.00 O ATOM 0 H GLU A 21 35.751 -5.063 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 21 36.282 -7.482 -3.987 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.766 -7.017 -6.577 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.336 -8.613 -6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 21 33.627 -6.863 -4.290 1.00 0.00 H new ATOM 0 HG3 GLU A 21 32.953 -8.073 -5.363 1.00 0.00 H new ATOM 305 N GLU A 22 38.499 -7.738 -5.043 1.00 0.00 N ATOM 306 CA GLU A 22 39.821 -7.975 -5.675 1.00 0.00 C ATOM 307 C GLU A 22 39.751 -9.193 -6.591 1.00 0.00 C ATOM 308 O GLU A 22 39.257 -10.239 -6.212 1.00 0.00 O ATOM 309 CB GLU A 22 40.879 -8.210 -4.590 1.00 0.00 C ATOM 310 CG GLU A 22 40.345 -9.187 -3.536 1.00 0.00 C ATOM 311 CD GLU A 22 41.444 -9.486 -2.515 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.598 -9.513 -2.908 1.00 0.00 O ATOM 313 OE2 GLU A 22 41.112 -9.678 -1.357 1.00 0.00 O ATOM 0 H GLU A 22 38.441 -8.004 -4.060 1.00 0.00 H new ATOM 0 HA GLU A 22 40.094 -7.099 -6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.789 -8.609 -5.039 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.144 -7.264 -4.119 1.00 0.00 H new ATOM 0 HG2 GLU A 22 39.476 -8.760 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.016 -10.110 -4.014 1.00 0.00 H new ATOM 320 N ARG A 23 40.254 -9.073 -7.793 1.00 0.00 N ATOM 321 CA ARG A 23 40.237 -10.227 -8.733 1.00 0.00 C ATOM 322 C ARG A 23 41.542 -10.250 -9.528 1.00 0.00 C ATOM 323 O ARG A 23 41.916 -9.284 -10.166 1.00 0.00 O ATOM 324 CB ARG A 23 39.043 -10.102 -9.683 1.00 0.00 C ATOM 325 CG ARG A 23 38.987 -11.330 -10.591 1.00 0.00 C ATOM 326 CD ARG A 23 37.734 -11.264 -11.465 1.00 0.00 C ATOM 327 NE ARG A 23 37.812 -10.071 -12.350 1.00 0.00 N ATOM 328 CZ ARG A 23 36.783 -9.724 -13.077 1.00 0.00 C ATOM 329 NH1 ARG A 23 35.683 -10.422 -13.033 1.00 0.00 N ATOM 330 NH2 ARG A 23 36.857 -8.673 -13.848 1.00 0.00 N ATOM 0 H ARG A 23 40.677 -8.221 -8.162 1.00 0.00 H new ATOM 0 HA ARG A 23 40.143 -11.156 -8.171 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.118 -10.015 -9.113 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.134 -9.196 -10.283 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.878 -11.373 -11.217 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.976 -12.239 -9.990 1.00 0.00 H new ATOM 0 HD2 ARG A 23 37.647 -12.170 -12.064 1.00 0.00 H new ATOM 0 HD3 ARG A 23 36.843 -11.209 -10.839 1.00 0.00 H new ATOM 0 HE ARG A 23 38.671 -9.522 -12.390 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.623 -11.242 -12.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.882 -10.148 -13.602 1.00 0.00 H new ATOM 0 HH21 ARG A 23 37.717 -8.125 -13.882 1.00 0.00 H new ATOM 0 HH22 ARG A 23 36.055 -8.400 -14.416 1.00 0.00 H new ATOM 344 N ASP A 24 42.233 -11.357 -9.486 1.00 0.00 N ATOM 345 CA ASP A 24 43.515 -11.483 -10.229 1.00 0.00 C ATOM 346 C ASP A 24 44.390 -10.249 -9.995 1.00 0.00 C ATOM 347 O ASP A 24 44.893 -10.030 -8.908 1.00 0.00 O ATOM 348 CB ASP A 24 43.221 -11.623 -11.722 1.00 0.00 C ATOM 349 CG ASP A 24 44.535 -11.807 -12.481 1.00 0.00 C ATOM 350 OD1 ASP A 24 45.211 -12.789 -12.226 1.00 0.00 O ATOM 351 OD2 ASP A 24 44.844 -10.961 -13.302 1.00 0.00 O ATOM 0 H ASP A 24 41.959 -12.188 -8.962 1.00 0.00 H new ATOM 0 HA ASP A 24 44.047 -12.364 -9.871 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.565 -12.475 -11.897 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.698 -10.738 -12.086 1.00 0.00 H new ATOM 356 N ALA A 25 44.585 -9.450 -11.018 1.00 0.00 N ATOM 357 CA ALA A 25 45.434 -8.229 -10.891 1.00 0.00 C ATOM 358 C ALA A 25 44.567 -6.989 -11.101 1.00 0.00 C ATOM 359 O ALA A 25 45.006 -5.994 -11.648 1.00 0.00 O ATOM 360 CB ALA A 25 46.537 -8.281 -11.952 1.00 0.00 C ATOM 0 H ALA A 25 44.186 -9.597 -11.945 1.00 0.00 H new ATOM 0 HA ALA A 25 45.885 -8.185 -9.900 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.164 -7.393 -11.869 1.00 0.00 H new ATOM 0 HB2 ALA A 25 47.147 -9.172 -11.800 1.00 0.00 H new ATOM 0 HB3 ALA A 25 46.086 -8.315 -12.944 1.00 0.00 H new ATOM 366 N GLU A 26 43.333 -7.039 -10.666 1.00 0.00 N ATOM 367 CA GLU A 26 42.438 -5.859 -10.831 1.00 0.00 C ATOM 368 C GLU A 26 41.381 -5.853 -9.730 1.00 0.00 C ATOM 369 O GLU A 26 41.050 -6.884 -9.168 1.00 0.00 O ATOM 370 CB GLU A 26 41.759 -5.914 -12.202 1.00 0.00 C ATOM 371 CG GLU A 26 40.896 -7.172 -12.308 1.00 0.00 C ATOM 372 CD GLU A 26 40.279 -7.243 -13.704 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.009 -6.193 -14.264 1.00 0.00 O ATOM 374 OE2 GLU A 26 40.087 -8.344 -14.190 1.00 0.00 O ATOM 0 H GLU A 26 42.910 -7.845 -10.205 1.00 0.00 H new ATOM 0 HA GLU A 26 43.031 -4.947 -10.761 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.143 -5.027 -12.348 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.512 -5.912 -12.990 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.501 -8.059 -12.119 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.112 -7.154 -11.551 1.00 0.00 H new ATOM 381 N LEU A 27 40.849 -4.694 -9.426 1.00 0.00 N ATOM 382 CA LEU A 27 39.804 -4.593 -8.364 1.00 0.00 C ATOM 383 C LEU A 27 38.485 -4.176 -8.996 1.00 0.00 C ATOM 384 O LEU A 27 38.424 -3.248 -9.781 1.00 0.00 O ATOM 385 CB LEU A 27 40.233 -3.564 -7.318 1.00 0.00 C ATOM 386 CG LEU A 27 41.546 -4.020 -6.634 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.759 -3.419 -7.357 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.558 -3.562 -5.170 1.00 0.00 C ATOM 0 H LEU A 27 41.096 -3.810 -9.871 1.00 0.00 H new ATOM 0 HA LEU A 27 39.680 -5.560 -7.877 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.378 -2.592 -7.790 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.448 -3.442 -6.572 1.00 0.00 H new ATOM 0 HG LEU A 27 41.601 -5.108 -6.680 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.675 -3.748 -6.866 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.765 -3.751 -8.395 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.700 -2.331 -7.324 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.484 -3.886 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.490 -2.475 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 27 40.709 -3.999 -4.645 1.00 0.00 H new ATOM 400 N ILE A 28 37.430 -4.874 -8.674 1.00 0.00 N ATOM 401 CA ILE A 28 36.103 -4.552 -9.264 1.00 0.00 C ATOM 402 C ILE A 28 35.238 -3.831 -8.232 1.00 0.00 C ATOM 403 O ILE A 28 35.107 -4.263 -7.095 1.00 0.00 O ATOM 404 CB ILE A 28 35.424 -5.855 -9.687 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.388 -6.673 -10.559 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.160 -5.531 -10.484 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.925 -5.818 -11.716 1.00 0.00 C ATOM 0 H ILE A 28 37.432 -5.659 -8.023 1.00 0.00 H new ATOM 0 HA ILE A 28 36.232 -3.903 -10.130 1.00 0.00 H new ATOM 0 HB ILE A 28 35.157 -6.434 -8.803 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.217 -7.036 -9.952 1.00 0.00 H new ATOM 0 HG13 ILE A 28 35.875 -7.550 -10.955 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.673 -6.458 -10.787 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.478 -4.949 -9.864 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.426 -4.954 -11.370 1.00 0.00 H new ATOM 0 HD11 ILE A 28 37.606 -6.414 -12.323 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.094 -5.477 -12.333 1.00 0.00 H new ATOM 0 HD13 ILE A 28 37.457 -4.955 -11.315 1.00 0.00 H new ATOM 419 N CYS A 29 34.658 -2.722 -8.625 1.00 0.00 N ATOM 420 CA CYS A 29 33.804 -1.949 -7.687 1.00 0.00 C ATOM 421 C CYS A 29 32.597 -2.815 -7.288 1.00 0.00 C ATOM 422 O CYS A 29 31.770 -3.168 -8.118 1.00 0.00 O ATOM 423 CB CYS A 29 33.355 -0.671 -8.399 1.00 0.00 C ATOM 424 SG CYS A 29 32.952 0.601 -7.190 1.00 0.00 S ATOM 0 H CYS A 29 34.744 -2.323 -9.560 1.00 0.00 H new ATOM 0 HA CYS A 29 34.348 -1.681 -6.782 1.00 0.00 H new ATOM 0 HB2 CYS A 29 34.145 -0.317 -9.061 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.486 -0.879 -9.023 1.00 0.00 H new ATOM 0 HG CYS A 29 31.773 0.370 -6.694 1.00 0.00 H new ATOM 429 N THR A 30 32.497 -3.182 -6.029 1.00 0.00 N ATOM 430 CA THR A 30 31.378 -4.050 -5.610 1.00 0.00 C ATOM 431 C THR A 30 30.062 -3.294 -5.697 1.00 0.00 C ATOM 432 O THR A 30 29.991 -2.119 -5.422 1.00 0.00 O ATOM 433 CB THR A 30 31.625 -4.510 -4.170 1.00 0.00 C ATOM 434 OG1 THR A 30 33.016 -4.720 -3.984 1.00 0.00 O ATOM 435 CG2 THR A 30 30.871 -5.816 -3.900 1.00 0.00 C ATOM 0 H THR A 30 33.144 -2.913 -5.288 1.00 0.00 H new ATOM 0 HA THR A 30 31.319 -4.915 -6.271 1.00 0.00 H new ATOM 0 HB THR A 30 31.268 -3.746 -3.479 1.00 0.00 H new ATOM 0 HG1 THR A 30 33.164 -5.205 -3.145 1.00 0.00 H new ATOM 0 HG21 THR A 30 31.053 -6.135 -2.874 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.803 -5.656 -4.047 1.00 0.00 H new ATOM 0 HG23 THR A 30 31.221 -6.587 -4.587 1.00 0.00 H new ATOM 443 N GLY A 31 29.021 -3.981 -6.065 1.00 0.00 N ATOM 444 CA GLY A 31 27.669 -3.353 -6.167 1.00 0.00 C ATOM 445 C GLY A 31 27.175 -3.390 -7.615 1.00 0.00 C ATOM 446 O GLY A 31 27.948 -3.275 -8.554 1.00 0.00 O ATOM 0 H GLY A 31 29.046 -4.972 -6.305 1.00 0.00 H new ATOM 0 HA2 GLY A 31 26.966 -3.880 -5.522 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.712 -2.322 -5.816 1.00 0.00 H new ATOM 450 N GLN A 32 25.885 -3.545 -7.788 1.00 0.00 N ATOM 451 CA GLN A 32 25.298 -3.590 -9.152 1.00 0.00 C ATOM 452 C GLN A 32 25.482 -2.229 -9.826 1.00 0.00 C ATOM 453 O GLN A 32 25.805 -2.142 -10.995 1.00 0.00 O ATOM 454 CB GLN A 32 23.805 -3.916 -9.044 1.00 0.00 C ATOM 455 CG GLN A 32 23.121 -2.903 -8.119 1.00 0.00 C ATOM 456 CD GLN A 32 21.696 -3.367 -7.810 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.264 -4.394 -8.291 1.00 0.00 O ATOM 458 NE2 GLN A 32 20.947 -2.649 -7.016 1.00 0.00 N ATOM 0 H GLN A 32 25.210 -3.643 -7.029 1.00 0.00 H new ATOM 0 HA GLN A 32 25.796 -4.356 -9.746 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.345 -3.890 -10.032 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.670 -4.926 -8.656 1.00 0.00 H new ATOM 0 HG2 GLN A 32 23.689 -2.799 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 32 23.100 -1.921 -8.592 1.00 0.00 H new ATOM 0 HE21 GLN A 32 21.312 -1.786 -6.613 1.00 0.00 H new ATOM 0 HE22 GLN A 32 19.997 -2.951 -6.799 1.00 0.00 H new ATOM 467 N ASP A 33 25.279 -1.167 -9.090 1.00 0.00 N ATOM 468 CA ASP A 33 25.440 0.194 -9.672 1.00 0.00 C ATOM 469 C ASP A 33 26.903 0.618 -9.552 1.00 0.00 C ATOM 470 O ASP A 33 27.290 1.686 -9.984 1.00 0.00 O ATOM 471 CB ASP A 33 24.548 1.179 -8.915 1.00 0.00 C ATOM 472 CG ASP A 33 24.848 1.098 -7.419 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.861 0.516 -7.069 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.059 1.618 -6.646 1.00 0.00 O ATOM 0 H ASP A 33 25.008 -1.187 -8.107 1.00 0.00 H new ATOM 0 HA ASP A 33 25.150 0.186 -10.723 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.721 2.193 -9.276 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.498 0.950 -9.098 1.00 0.00 H new ATOM 479 N CYS A 34 27.718 -0.224 -8.972 1.00 0.00 N ATOM 480 CA CYS A 34 29.162 0.098 -8.820 1.00 0.00 C ATOM 481 C CYS A 34 29.906 -0.402 -10.062 1.00 0.00 C ATOM 482 O CYS A 34 30.215 0.357 -10.956 1.00 0.00 O ATOM 483 CB CYS A 34 29.689 -0.612 -7.573 1.00 0.00 C ATOM 484 SG CYS A 34 29.465 0.447 -6.124 1.00 0.00 S ATOM 0 H CYS A 34 27.439 -1.129 -8.594 1.00 0.00 H new ATOM 0 HA CYS A 34 29.312 1.173 -8.716 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.162 -1.555 -7.430 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.745 -0.853 -7.699 1.00 0.00 H new ATOM 0 HG CYS A 34 30.169 1.530 -6.265 1.00 0.00 H new ATOM 489 N GLY A 35 30.182 -1.679 -10.123 1.00 0.00 N ATOM 490 CA GLY A 35 30.891 -2.234 -11.307 1.00 0.00 C ATOM 491 C GLY A 35 32.297 -1.644 -11.397 1.00 0.00 C ATOM 492 O GLY A 35 33.207 -2.153 -10.784 1.00 0.00 O ATOM 0 H GLY A 35 29.945 -2.360 -9.401 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.947 -3.320 -11.232 1.00 0.00 H new ATOM 0 HA3 GLY A 35 30.333 -2.006 -12.215 1.00 0.00 H new ATOM 496 N LEU A 36 32.463 -0.567 -12.147 1.00 0.00 N ATOM 497 CA LEU A 36 33.793 0.111 -12.304 1.00 0.00 C ATOM 498 C LEU A 36 34.954 -0.854 -12.050 1.00 0.00 C ATOM 499 O LEU A 36 35.199 -1.298 -10.934 1.00 0.00 O ATOM 500 CB LEU A 36 33.848 1.307 -11.334 1.00 0.00 C ATOM 501 CG LEU A 36 33.483 2.605 -12.084 1.00 0.00 C ATOM 502 CD1 LEU A 36 34.601 2.984 -13.086 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.139 2.422 -12.829 1.00 0.00 C ATOM 0 H LEU A 36 31.707 -0.123 -12.668 1.00 0.00 H new ATOM 0 HA LEU A 36 33.898 0.460 -13.331 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.157 1.148 -10.506 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.846 1.393 -10.904 1.00 0.00 H new ATOM 0 HG LEU A 36 33.381 3.412 -11.359 1.00 0.00 H new ATOM 0 HD11 LEU A 36 34.327 3.902 -13.606 1.00 0.00 H new ATOM 0 HD12 LEU A 36 35.536 3.137 -12.547 1.00 0.00 H new ATOM 0 HD13 LEU A 36 34.728 2.180 -13.811 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.887 3.342 -13.356 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.229 1.606 -13.546 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.353 2.189 -12.110 1.00 0.00 H new ATOM 515 N ALA A 37 35.680 -1.177 -13.089 1.00 0.00 N ATOM 516 CA ALA A 37 36.823 -2.111 -12.938 1.00 0.00 C ATOM 517 C ALA A 37 38.120 -1.315 -12.877 1.00 0.00 C ATOM 518 O ALA A 37 38.431 -0.530 -13.767 1.00 0.00 O ATOM 519 CB ALA A 37 36.841 -3.062 -14.132 1.00 0.00 C ATOM 0 H ALA A 37 35.526 -0.830 -14.036 1.00 0.00 H new ATOM 0 HA ALA A 37 36.722 -2.688 -12.019 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.677 -3.754 -14.033 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.907 -3.623 -14.164 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.952 -2.488 -15.052 1.00 0.00 H new ATOM 525 N TYR A 38 38.868 -1.511 -11.820 1.00 0.00 N ATOM 526 CA TYR A 38 40.152 -0.785 -11.647 1.00 0.00 C ATOM 527 C TYR A 38 41.316 -1.768 -11.856 1.00 0.00 C ATOM 528 O TYR A 38 41.596 -2.586 -10.989 1.00 0.00 O ATOM 529 CB TYR A 38 40.225 -0.222 -10.231 1.00 0.00 C ATOM 530 CG TYR A 38 39.051 0.696 -10.008 1.00 0.00 C ATOM 531 CD1 TYR A 38 39.037 1.969 -10.591 1.00 0.00 C ATOM 532 CD2 TYR A 38 37.979 0.277 -9.213 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.943 2.820 -10.386 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.887 1.127 -9.011 1.00 0.00 C ATOM 535 CZ TYR A 38 36.872 2.400 -9.592 1.00 0.00 C ATOM 536 OH TYR A 38 35.793 3.235 -9.391 1.00 0.00 O ATOM 0 H TYR A 38 38.635 -2.153 -11.062 1.00 0.00 H new ATOM 0 HA TYR A 38 40.216 0.028 -12.371 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.213 -1.033 -9.502 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.160 0.321 -10.089 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.869 2.295 -11.198 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.995 -0.701 -8.756 1.00 0.00 H new ATOM 0 HE1 TYR A 38 37.927 3.799 -10.841 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.054 0.801 -8.406 1.00 0.00 H new ATOM 0 HH TYR A 38 35.137 2.789 -8.816 1.00 0.00 H new ATOM 546 N PRO A 39 41.991 -1.710 -12.984 1.00 0.00 N ATOM 547 CA PRO A 39 43.131 -2.621 -13.276 1.00 0.00 C ATOM 548 C PRO A 39 44.418 -2.184 -12.570 1.00 0.00 C ATOM 549 O PRO A 39 44.559 -1.048 -12.148 1.00 0.00 O ATOM 550 CB PRO A 39 43.274 -2.546 -14.803 1.00 0.00 C ATOM 551 CG PRO A 39 42.772 -1.184 -15.178 1.00 0.00 C ATOM 552 CD PRO A 39 41.749 -0.777 -14.106 1.00 0.00 C ATOM 0 HA PRO A 39 42.952 -3.634 -12.915 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.312 -2.681 -15.109 1.00 0.00 H new ATOM 0 HB3 PRO A 39 42.693 -3.328 -15.292 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.593 -0.468 -15.221 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.311 -1.200 -16.166 1.00 0.00 H new ATOM 0 HD2 PRO A 39 41.890 0.259 -13.797 1.00 0.00 H new ATOM 0 HD3 PRO A 39 40.729 -0.863 -14.479 1.00 0.00 H new ATOM 560 N VAL A 40 45.359 -3.084 -12.432 1.00 0.00 N ATOM 561 CA VAL A 40 46.641 -2.740 -11.754 1.00 0.00 C ATOM 562 C VAL A 40 47.711 -2.462 -12.803 1.00 0.00 C ATOM 563 O VAL A 40 47.903 -3.233 -13.725 1.00 0.00 O ATOM 564 CB VAL A 40 47.077 -3.907 -10.874 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.488 -3.647 -10.337 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.099 -4.041 -9.706 1.00 0.00 C ATOM 0 H VAL A 40 45.292 -4.047 -12.762 1.00 0.00 H new ATOM 0 HA VAL A 40 46.502 -1.853 -11.136 1.00 0.00 H new ATOM 0 HB VAL A 40 47.082 -4.827 -11.458 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.798 -4.482 -9.708 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.182 -3.544 -11.171 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.490 -2.730 -9.748 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.403 -4.873 -9.071 1.00 0.00 H new ATOM 0 HG22 VAL A 40 46.100 -3.120 -9.123 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.096 -4.225 -10.091 1.00 0.00 H new ATOM 576 N ARG A 41 48.413 -1.361 -12.659 1.00 0.00 N ATOM 577 CA ARG A 41 49.487 -1.008 -13.637 1.00 0.00 C ATOM 578 C ARG A 41 50.821 -0.866 -12.904 1.00 0.00 C ATOM 579 O ARG A 41 50.936 -0.143 -11.936 1.00 0.00 O ATOM 580 CB ARG A 41 49.136 0.311 -14.324 1.00 0.00 C ATOM 581 CG ARG A 41 50.079 0.526 -15.508 1.00 0.00 C ATOM 582 CD ARG A 41 49.737 1.840 -16.210 1.00 0.00 C ATOM 583 NE ARG A 41 50.042 2.980 -15.304 1.00 0.00 N ATOM 584 CZ ARG A 41 49.763 4.203 -15.670 1.00 0.00 C ATOM 585 NH1 ARG A 41 49.215 4.431 -16.831 1.00 0.00 N ATOM 586 NH2 ARG A 41 50.036 5.199 -14.871 1.00 0.00 N ATOM 0 H ARG A 41 48.285 -0.690 -11.901 1.00 0.00 H new ATOM 0 HA ARG A 41 49.570 -1.796 -14.386 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.101 0.293 -14.666 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.224 1.137 -13.619 1.00 0.00 H new ATOM 0 HG2 ARG A 41 51.113 0.546 -15.163 1.00 0.00 H new ATOM 0 HG3 ARG A 41 49.993 -0.304 -16.209 1.00 0.00 H new ATOM 0 HD2 ARG A 41 50.310 1.932 -17.133 1.00 0.00 H new ATOM 0 HD3 ARG A 41 48.683 1.853 -16.487 1.00 0.00 H new ATOM 0 HE ARG A 41 50.470 2.806 -14.395 1.00 0.00 H new ATOM 0 HH11 ARG A 41 49.003 3.654 -17.456 1.00 0.00 H new ATOM 0 HH12 ARG A 41 48.998 5.387 -17.114 1.00 0.00 H new ATOM 0 HH21 ARG A 41 50.466 5.022 -13.963 1.00 0.00 H new ATOM 0 HH22 ARG A 41 49.819 6.154 -15.155 1.00 0.00 H new ATOM 600 N ASP A 42 51.825 -1.559 -13.366 1.00 0.00 N ATOM 601 CA ASP A 42 53.162 -1.484 -12.718 1.00 0.00 C ATOM 602 C ASP A 42 53.043 -1.894 -11.251 1.00 0.00 C ATOM 603 O ASP A 42 53.833 -1.497 -10.414 1.00 0.00 O ATOM 604 CB ASP A 42 53.705 -0.057 -12.824 1.00 0.00 C ATOM 605 CG ASP A 42 55.185 -0.048 -12.435 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.656 -1.065 -11.955 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.821 0.977 -12.623 1.00 0.00 O ATOM 0 H ASP A 42 51.774 -2.180 -14.173 1.00 0.00 H new ATOM 0 HA ASP A 42 53.850 -2.163 -13.222 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.582 0.316 -13.841 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.141 0.608 -12.170 1.00 0.00 H new ATOM 612 N GLY A 43 52.066 -2.700 -10.937 1.00 0.00 N ATOM 613 CA GLY A 43 51.892 -3.153 -9.531 1.00 0.00 C ATOM 614 C GLY A 43 51.138 -2.089 -8.746 1.00 0.00 C ATOM 615 O GLY A 43 50.967 -2.207 -7.551 1.00 0.00 O ATOM 0 H GLY A 43 51.379 -3.065 -11.597 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.344 -4.095 -9.506 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.864 -3.337 -9.074 1.00 0.00 H new ATOM 619 N ILE A 44 50.681 -1.048 -9.409 1.00 0.00 N ATOM 620 CA ILE A 44 49.934 0.028 -8.698 1.00 0.00 C ATOM 621 C ILE A 44 48.461 0.033 -9.156 1.00 0.00 C ATOM 622 O ILE A 44 48.185 0.032 -10.346 1.00 0.00 O ATOM 623 CB ILE A 44 50.563 1.380 -9.011 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.060 1.297 -8.722 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.929 2.448 -8.110 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.710 2.648 -9.000 1.00 0.00 C ATOM 0 H ILE A 44 50.797 -0.903 -10.412 1.00 0.00 H new ATOM 0 HA ILE A 44 49.979 -0.157 -7.625 1.00 0.00 H new ATOM 0 HB ILE A 44 50.399 1.642 -10.056 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.225 1.010 -7.684 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.518 0.527 -9.343 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.374 3.419 -8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.856 2.491 -8.296 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.106 2.194 -7.065 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.778 2.587 -8.793 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.557 2.917 -10.045 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.259 3.407 -8.361 1.00 0.00 H new ATOM 638 N PRO A 45 47.519 0.036 -8.230 1.00 0.00 N ATOM 639 CA PRO A 45 46.065 0.044 -8.569 1.00 0.00 C ATOM 640 C PRO A 45 45.605 1.381 -9.165 1.00 0.00 C ATOM 641 O PRO A 45 46.055 2.439 -8.769 1.00 0.00 O ATOM 642 CB PRO A 45 45.365 -0.238 -7.225 1.00 0.00 C ATOM 643 CG PRO A 45 46.336 0.190 -6.169 1.00 0.00 C ATOM 644 CD PRO A 45 47.734 0.031 -6.767 1.00 0.00 C ATOM 0 HA PRO A 45 45.828 -0.693 -9.336 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.430 0.317 -7.146 1.00 0.00 H new ATOM 0 HB3 PRO A 45 45.118 -1.295 -7.126 1.00 0.00 H new ATOM 0 HG2 PRO A 45 46.156 1.224 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO A 45 46.227 -0.420 -5.273 1.00 0.00 H new ATOM 0 HD2 PRO A 45 48.391 0.845 -6.460 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.202 -0.897 -6.439 1.00 0.00 H new ATOM 652 N VAL A 46 44.707 1.337 -10.116 1.00 0.00 N ATOM 653 CA VAL A 46 44.211 2.596 -10.735 1.00 0.00 C ATOM 654 C VAL A 46 43.014 3.122 -9.947 1.00 0.00 C ATOM 655 O VAL A 46 41.957 2.523 -9.932 1.00 0.00 O ATOM 656 CB VAL A 46 43.792 2.309 -12.174 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.211 3.577 -12.799 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.018 1.866 -12.971 1.00 0.00 C ATOM 0 H VAL A 46 44.297 0.481 -10.489 1.00 0.00 H new ATOM 0 HA VAL A 46 45.001 3.347 -10.723 1.00 0.00 H new ATOM 0 HB VAL A 46 43.038 1.522 -12.187 1.00 0.00 H new ATOM 0 HG11 VAL A 46 42.912 3.372 -13.827 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.342 3.900 -12.226 1.00 0.00 H new ATOM 0 HG13 VAL A 46 43.964 4.365 -12.791 1.00 0.00 H new ATOM 0 HG21 VAL A 46 44.727 1.659 -14.001 1.00 0.00 H new ATOM 0 HG22 VAL A 46 45.766 2.658 -12.958 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.436 0.964 -12.524 1.00 0.00 H new ATOM 668 N LEU A 47 43.176 4.242 -9.290 1.00 0.00 N ATOM 669 CA LEU A 47 42.062 4.830 -8.493 1.00 0.00 C ATOM 670 C LEU A 47 41.457 5.996 -9.270 1.00 0.00 C ATOM 671 O LEU A 47 40.785 6.840 -8.711 1.00 0.00 O ATOM 672 CB LEU A 47 42.614 5.331 -7.158 1.00 0.00 C ATOM 673 CG LEU A 47 43.272 4.169 -6.407 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.873 4.686 -5.095 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.231 3.074 -6.107 1.00 0.00 C ATOM 0 H LEU A 47 44.043 4.779 -9.273 1.00 0.00 H new ATOM 0 HA LEU A 47 41.294 4.078 -8.309 1.00 0.00 H new ATOM 0 HB2 LEU A 47 43.341 6.125 -7.328 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.810 5.757 -6.557 1.00 0.00 H new ATOM 0 HG LEU A 47 44.061 3.743 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 47 44.342 3.860 -4.559 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.621 5.448 -5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 47 43.084 5.117 -4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.710 2.253 -5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.432 3.490 -5.493 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.813 2.703 -7.043 1.00 0.00 H new ATOM 687 N LEU A 48 41.699 6.049 -10.558 1.00 0.00 N ATOM 688 CA LEU A 48 41.148 7.158 -11.390 1.00 0.00 C ATOM 689 C LEU A 48 40.026 6.623 -12.274 1.00 0.00 C ATOM 690 O LEU A 48 40.179 5.642 -12.974 1.00 0.00 O ATOM 691 CB LEU A 48 42.263 7.737 -12.262 1.00 0.00 C ATOM 692 CG LEU A 48 43.431 8.180 -11.373 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.551 8.744 -12.253 1.00 0.00 C ATOM 694 CD2 LEU A 48 42.959 9.255 -10.378 1.00 0.00 C ATOM 0 H LEU A 48 42.258 5.366 -11.069 1.00 0.00 H new ATOM 0 HA LEU A 48 40.751 7.940 -10.743 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.602 6.991 -12.980 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.887 8.584 -12.836 1.00 0.00 H new ATOM 0 HG LEU A 48 43.803 7.322 -10.813 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.383 9.060 -11.624 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.891 7.975 -12.946 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.176 9.599 -12.816 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.796 9.563 -9.751 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.580 10.117 -10.927 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.167 8.847 -9.751 1.00 0.00 H new ATOM 706 N VAL A 49 38.898 7.275 -12.240 1.00 0.00 N ATOM 707 CA VAL A 49 37.741 6.839 -13.063 1.00 0.00 C ATOM 708 C VAL A 49 38.092 6.956 -14.548 1.00 0.00 C ATOM 709 O VAL A 49 37.750 6.107 -15.347 1.00 0.00 O ATOM 710 CB VAL A 49 36.538 7.730 -12.749 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.384 7.382 -13.691 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.100 7.505 -11.297 1.00 0.00 C ATOM 0 H VAL A 49 38.728 8.103 -11.668 1.00 0.00 H new ATOM 0 HA VAL A 49 37.499 5.801 -12.833 1.00 0.00 H new ATOM 0 HB VAL A 49 36.815 8.775 -12.887 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.527 8.017 -13.467 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.695 7.544 -14.723 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.106 6.337 -13.555 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.243 8.140 -11.073 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.824 6.460 -11.158 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.922 7.755 -10.626 1.00 0.00 H new ATOM 722 N ASP A 50 38.754 8.016 -14.922 1.00 0.00 N ATOM 723 CA ASP A 50 39.114 8.211 -16.353 1.00 0.00 C ATOM 724 C ASP A 50 39.933 7.018 -16.852 1.00 0.00 C ATOM 725 O ASP A 50 39.728 6.529 -17.946 1.00 0.00 O ATOM 726 CB ASP A 50 39.949 9.483 -16.487 1.00 0.00 C ATOM 727 CG ASP A 50 40.340 9.686 -17.950 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.448 9.881 -18.762 1.00 0.00 O ATOM 729 OD2 ASP A 50 41.524 9.641 -18.235 1.00 0.00 O ATOM 0 H ASP A 50 39.062 8.759 -14.294 1.00 0.00 H new ATOM 0 HA ASP A 50 38.204 8.295 -16.947 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.382 10.342 -16.129 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.843 9.411 -15.868 1.00 0.00 H new ATOM 734 N GLU A 51 40.863 6.551 -16.064 1.00 0.00 N ATOM 735 CA GLU A 51 41.700 5.396 -16.495 1.00 0.00 C ATOM 736 C GLU A 51 41.018 4.093 -16.075 1.00 0.00 C ATOM 737 O GLU A 51 41.472 3.012 -16.392 1.00 0.00 O ATOM 738 CB GLU A 51 43.068 5.498 -15.820 1.00 0.00 C ATOM 739 CG GLU A 51 43.800 6.745 -16.323 1.00 0.00 C ATOM 740 CD GLU A 51 44.125 6.587 -17.807 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.124 5.459 -18.274 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.369 7.592 -18.454 1.00 0.00 O ATOM 0 H GLU A 51 41.079 6.921 -15.138 1.00 0.00 H new ATOM 0 HA GLU A 51 41.822 5.407 -17.578 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.947 5.547 -14.738 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.658 4.607 -16.035 1.00 0.00 H new ATOM 0 HG2 GLU A 51 43.181 7.629 -16.168 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.717 6.894 -15.754 1.00 0.00 H new ATOM 749 N ALA A 52 39.929 4.188 -15.359 1.00 0.00 N ATOM 750 CA ALA A 52 39.219 2.958 -14.911 1.00 0.00 C ATOM 751 C ALA A 52 38.494 2.317 -16.090 1.00 0.00 C ATOM 752 O ALA A 52 38.182 2.973 -17.067 1.00 0.00 O ATOM 753 CB ALA A 52 38.206 3.313 -13.829 1.00 0.00 C ATOM 0 H ALA A 52 39.501 5.066 -15.066 1.00 0.00 H new ATOM 0 HA ALA A 52 39.949 2.255 -14.510 1.00 0.00 H new ATOM 0 HB1 ALA A 52 37.689 2.410 -13.504 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.722 3.761 -12.980 1.00 0.00 H new ATOM 0 HB3 ALA A 52 37.481 4.023 -14.228 1.00 0.00 H new ATOM 759 N ARG A 53 38.222 1.033 -16.009 1.00 0.00 N ATOM 760 CA ARG A 53 37.520 0.340 -17.129 1.00 0.00 C ATOM 761 C ARG A 53 36.052 0.130 -16.773 1.00 0.00 C ATOM 762 O ARG A 53 35.709 -0.213 -15.648 1.00 0.00 O ATOM 763 CB ARG A 53 38.185 -1.007 -17.381 1.00 0.00 C ATOM 764 CG ARG A 53 39.591 -0.776 -17.931 1.00 0.00 C ATOM 765 CD ARG A 53 40.301 -2.117 -18.101 1.00 0.00 C ATOM 766 NE ARG A 53 39.580 -2.929 -19.118 1.00 0.00 N ATOM 767 CZ ARG A 53 39.952 -4.157 -19.368 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.960 -4.679 -18.728 1.00 0.00 N ATOM 769 NH2 ARG A 53 39.311 -4.863 -20.261 1.00 0.00 N ATOM 0 H ARG A 53 38.458 0.439 -15.214 1.00 0.00 H new ATOM 0 HA ARG A 53 37.581 0.953 -18.028 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.233 -1.581 -16.456 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.596 -1.591 -18.088 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.537 -0.258 -18.888 1.00 0.00 H new ATOM 0 HG3 ARG A 53 40.157 -0.137 -17.254 1.00 0.00 H new ATOM 0 HD2 ARG A 53 41.334 -1.958 -18.411 1.00 0.00 H new ATOM 0 HD3 ARG A 53 40.332 -2.648 -17.150 1.00 0.00 H new ATOM 0 HE ARG A 53 38.791 -2.525 -19.623 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.461 -4.129 -18.030 1.00 0.00 H new ATOM 0 HH12 ARG A 53 41.248 -5.637 -18.925 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.521 -4.456 -20.762 1.00 0.00 H new ATOM 0 HH22 ARG A 53 39.600 -5.821 -20.457 1.00 0.00 H new ATOM 783 N ARG A 54 35.181 0.343 -17.723 1.00 0.00 N ATOM 784 CA ARG A 54 33.732 0.170 -17.458 1.00 0.00 C ATOM 785 C ARG A 54 33.323 -1.281 -17.761 1.00 0.00 C ATOM 786 O ARG A 54 33.952 -1.952 -18.560 1.00 0.00 O ATOM 787 CB ARG A 54 32.937 1.131 -18.360 1.00 0.00 C ATOM 788 CG ARG A 54 32.848 2.506 -17.691 1.00 0.00 C ATOM 789 CD ARG A 54 32.202 3.500 -18.651 1.00 0.00 C ATOM 790 NE ARG A 54 32.268 4.864 -18.064 1.00 0.00 N ATOM 791 CZ ARG A 54 31.433 5.219 -17.122 1.00 0.00 C ATOM 792 NH1 ARG A 54 30.544 4.372 -16.678 1.00 0.00 N ATOM 793 NH2 ARG A 54 31.494 6.422 -16.621 1.00 0.00 N ATOM 0 H ARG A 54 35.416 0.630 -18.673 1.00 0.00 H new ATOM 0 HA ARG A 54 33.520 0.390 -16.412 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.422 1.219 -19.332 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.937 0.736 -18.537 1.00 0.00 H new ATOM 0 HG2 ARG A 54 32.263 2.438 -16.774 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.843 2.850 -17.410 1.00 0.00 H new ATOM 0 HD2 ARG A 54 32.715 3.480 -19.613 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.165 3.222 -18.837 1.00 0.00 H new ATOM 0 HE ARG A 54 32.968 5.527 -18.398 1.00 0.00 H new ATOM 0 HH11 ARG A 54 30.499 3.430 -17.066 1.00 0.00 H new ATOM 0 HH12 ARG A 54 29.895 4.653 -15.943 1.00 0.00 H new ATOM 0 HH21 ARG A 54 32.191 7.083 -16.964 1.00 0.00 H new ATOM 0 HH22 ARG A 54 30.844 6.702 -15.886 1.00 0.00 H new ATOM 807 N PRO A 55 32.267 -1.759 -17.144 1.00 0.00 N ATOM 808 CA PRO A 55 31.769 -3.148 -17.371 1.00 0.00 C ATOM 809 C PRO A 55 31.712 -3.524 -18.859 1.00 0.00 C ATOM 810 O PRO A 55 31.338 -2.732 -19.705 1.00 0.00 O ATOM 811 CB PRO A 55 30.352 -3.123 -16.773 1.00 0.00 C ATOM 812 CG PRO A 55 30.378 -2.053 -15.725 1.00 0.00 C ATOM 813 CD PRO A 55 31.450 -1.040 -16.146 1.00 0.00 C ATOM 0 HA PRO A 55 32.429 -3.889 -16.919 1.00 0.00 H new ATOM 0 HB2 PRO A 55 29.607 -2.905 -17.538 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.091 -4.089 -16.341 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.404 -1.571 -15.641 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.610 -2.476 -14.747 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.002 -0.142 -16.572 1.00 0.00 H new ATOM 0 HD3 PRO A 55 32.052 -0.722 -15.295 1.00 0.00 H new