USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 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 -102:sc= -2.99! USER MOD Set 1.2: A 16 CYS SG : rot -50:sc= -2.4 USER MOD Set 1.3: A 29 CYS SG : rot -168:sc= -3.5! USER MOD Set 1.4: A 34 CYS SG : rot -101:sc= -1.4 USER MOD Set 1.5: A 38 TYR OH : rot -15:sc= -1.28 USER MOD Single : A 17 HIS : no HD1:sc= -1.68 X(o=-1.7,f=-2) USER MOD Single : A 30 THR OG1 : rot -21:sc= -4.22! USER MOD Single : A 32 GLN : amide:sc= -2.82! C(o=-2.8!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.650 3.042 0.684 1.00 0.00 N ATOM 177 CA ALA A 12 34.576 3.631 -0.177 1.00 0.00 C ATOM 178 C ALA A 12 35.081 3.706 -1.614 1.00 0.00 C ATOM 179 O ALA A 12 36.258 3.887 -1.854 1.00 0.00 O ATOM 180 CB ALA A 12 34.247 5.042 0.313 1.00 0.00 C ATOM 0 HA ALA A 12 33.681 3.010 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.465 5.472 -0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 12 33.901 4.997 1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.140 5.664 0.256 1.00 0.00 H new ATOM 186 N CYS A 13 34.206 3.559 -2.573 1.00 0.00 N ATOM 187 CA CYS A 13 34.641 3.616 -4.001 1.00 0.00 C ATOM 188 C CYS A 13 34.327 5.014 -4.590 1.00 0.00 C ATOM 189 O CYS A 13 33.173 5.385 -4.705 1.00 0.00 O ATOM 190 CB CYS A 13 33.895 2.543 -4.795 1.00 0.00 C ATOM 191 SG CYS A 13 32.197 2.368 -4.202 1.00 0.00 S ATOM 0 H CYS A 13 33.208 3.402 -2.430 1.00 0.00 H new ATOM 0 HA CYS A 13 35.715 3.438 -4.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.890 2.805 -5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.416 1.590 -4.705 1.00 0.00 H new ATOM 0 HG CYS A 13 32.109 1.317 -3.442 1.00 0.00 H new ATOM 196 N PRO A 14 35.324 5.791 -4.984 1.00 0.00 N ATOM 197 CA PRO A 14 35.082 7.144 -5.574 1.00 0.00 C ATOM 198 C PRO A 14 34.064 7.118 -6.726 1.00 0.00 C ATOM 199 O PRO A 14 33.976 6.164 -7.472 1.00 0.00 O ATOM 200 CB PRO A 14 36.462 7.579 -6.101 1.00 0.00 C ATOM 201 CG PRO A 14 37.462 6.790 -5.317 1.00 0.00 C ATOM 202 CD PRO A 14 36.771 5.486 -4.902 1.00 0.00 C ATOM 0 HA PRO A 14 34.661 7.823 -4.833 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.555 7.378 -7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 14 36.614 8.650 -5.964 1.00 0.00 H new ATOM 0 HG2 PRO A 14 38.348 6.584 -5.917 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.793 7.348 -4.441 1.00 0.00 H new ATOM 0 HD2 PRO A 14 37.042 4.665 -5.566 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.057 5.189 -3.893 1.00 0.00 H new ATOM 210 N ALA A 15 33.297 8.171 -6.866 1.00 0.00 N ATOM 211 CA ALA A 15 32.280 8.240 -7.958 1.00 0.00 C ATOM 212 C ALA A 15 31.069 7.378 -7.597 1.00 0.00 C ATOM 213 O ALA A 15 29.952 7.717 -7.915 1.00 0.00 O ATOM 214 CB ALA A 15 32.892 7.749 -9.284 1.00 0.00 C ATOM 0 H ALA A 15 33.333 8.993 -6.264 1.00 0.00 H new ATOM 0 HA ALA A 15 31.961 9.275 -8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.142 7.804 -10.073 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.742 8.378 -9.547 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.225 6.717 -9.171 1.00 0.00 H new ATOM 220 N CYS A 16 31.286 6.265 -6.945 1.00 0.00 N ATOM 221 CA CYS A 16 30.149 5.371 -6.569 1.00 0.00 C ATOM 222 C CYS A 16 30.183 5.124 -5.058 1.00 0.00 C ATOM 223 O CYS A 16 30.871 5.805 -4.324 1.00 0.00 O ATOM 224 CB CYS A 16 30.287 4.045 -7.332 1.00 0.00 C ATOM 225 SG CYS A 16 32.042 3.669 -7.602 1.00 0.00 S ATOM 0 H CYS A 16 32.207 5.935 -6.655 1.00 0.00 H new ATOM 0 HA CYS A 16 29.198 5.836 -6.829 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.816 3.240 -6.768 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.768 4.110 -8.289 1.00 0.00 H new ATOM 0 HG CYS A 16 32.635 4.708 -8.109 1.00 0.00 H new ATOM 230 N HIS A 17 29.442 4.158 -4.590 1.00 0.00 N ATOM 231 CA HIS A 17 29.424 3.861 -3.129 1.00 0.00 C ATOM 232 C HIS A 17 29.227 2.362 -2.910 1.00 0.00 C ATOM 233 O HIS A 17 28.169 1.822 -3.167 1.00 0.00 O ATOM 234 CB HIS A 17 28.266 4.617 -2.474 1.00 0.00 C ATOM 235 CG HIS A 17 26.968 4.201 -3.115 1.00 0.00 C ATOM 236 ND1 HIS A 17 26.571 4.677 -4.356 1.00 0.00 N ATOM 237 CD2 HIS A 17 25.963 3.364 -2.694 1.00 0.00 C ATOM 238 CE1 HIS A 17 25.372 4.129 -4.636 1.00 0.00 C ATOM 239 NE2 HIS A 17 24.960 3.325 -3.656 1.00 0.00 N ATOM 0 H HIS A 17 28.845 3.558 -5.159 1.00 0.00 H new ATOM 0 HA HIS A 17 30.370 4.173 -2.687 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.239 4.407 -1.405 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.410 5.692 -2.585 1.00 0.00 H new ATOM 0 HD2 HIS A 17 25.954 2.821 -1.761 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.815 4.318 -5.542 1.00 0.00 H new ATOM 0 HE2 HIS A 17 24.091 2.793 -3.619 1.00 0.00 H new ATOM 247 N ALA A 18 30.229 1.692 -2.415 1.00 0.00 N ATOM 248 CA ALA A 18 30.102 0.231 -2.149 1.00 0.00 C ATOM 249 C ALA A 18 31.505 -0.370 -1.945 1.00 0.00 C ATOM 250 O ALA A 18 32.490 0.192 -2.390 1.00 0.00 O ATOM 251 CB ALA A 18 29.400 -0.472 -3.329 1.00 0.00 C ATOM 0 H ALA A 18 31.136 2.095 -2.182 1.00 0.00 H new ATOM 0 HA ALA A 18 29.503 0.082 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.315 -1.538 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.405 -0.049 -3.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 29.983 -0.327 -4.238 1.00 0.00 H new ATOM 257 N PRO A 19 31.600 -1.508 -1.297 1.00 0.00 N ATOM 258 CA PRO A 19 32.914 -2.189 -1.060 1.00 0.00 C ATOM 259 C PRO A 19 33.679 -2.483 -2.365 1.00 0.00 C ATOM 260 O PRO A 19 33.203 -2.229 -3.456 1.00 0.00 O ATOM 261 CB PRO A 19 32.531 -3.508 -0.359 1.00 0.00 C ATOM 262 CG PRO A 19 31.174 -3.272 0.218 1.00 0.00 C ATOM 263 CD PRO A 19 30.481 -2.274 -0.707 1.00 0.00 C ATOM 0 HA PRO A 19 33.583 -1.559 -0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.519 -4.339 -1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 19 33.250 -3.762 0.420 1.00 0.00 H new ATOM 0 HG2 PRO A 19 30.610 -4.203 0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.246 -2.877 1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.894 -2.780 -1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.798 -1.626 -0.158 1.00 0.00 H new ATOM 271 N LEU A 20 34.862 -3.030 -2.248 1.00 0.00 N ATOM 272 CA LEU A 20 35.683 -3.368 -3.455 1.00 0.00 C ATOM 273 C LEU A 20 35.963 -4.868 -3.470 1.00 0.00 C ATOM 274 O LEU A 20 36.196 -5.467 -2.440 1.00 0.00 O ATOM 275 CB LEU A 20 37.003 -2.602 -3.382 1.00 0.00 C ATOM 276 CG LEU A 20 36.712 -1.095 -3.404 1.00 0.00 C ATOM 277 CD1 LEU A 20 38.016 -0.320 -3.197 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.076 -0.701 -4.751 1.00 0.00 C ATOM 0 H LEU A 20 35.301 -3.261 -1.357 1.00 0.00 H new ATOM 0 HA LEU A 20 35.146 -3.093 -4.362 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.542 -2.868 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.642 -2.874 -4.222 1.00 0.00 H new ATOM 0 HG LEU A 20 36.016 -0.852 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.810 0.750 -3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.452 -0.592 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.716 -0.566 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.873 0.370 -4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.761 -0.946 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.143 -1.248 -4.887 1.00 0.00 H new ATOM 290 N GLU A 21 35.943 -5.479 -4.631 1.00 0.00 N ATOM 291 CA GLU A 21 36.210 -6.953 -4.721 1.00 0.00 C ATOM 292 C GLU A 21 37.391 -7.208 -5.660 1.00 0.00 C ATOM 293 O GLU A 21 37.491 -6.646 -6.739 1.00 0.00 O ATOM 294 CB GLU A 21 34.956 -7.671 -5.238 1.00 0.00 C ATOM 295 CG GLU A 21 33.939 -7.813 -4.102 1.00 0.00 C ATOM 296 CD GLU A 21 32.679 -8.498 -4.631 1.00 0.00 C ATOM 297 OE1 GLU A 21 32.632 -8.773 -5.819 1.00 0.00 O ATOM 298 OE2 GLU A 21 31.785 -8.746 -3.838 1.00 0.00 O ATOM 0 H GLU A 21 35.753 -5.021 -5.522 1.00 0.00 H new ATOM 0 HA GLU A 21 36.458 -7.339 -3.732 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.518 -7.110 -6.063 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.222 -8.654 -5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 21 34.367 -8.395 -3.286 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.690 -6.832 -3.697 1.00 0.00 H new ATOM 305 N GLU A 22 38.294 -8.050 -5.241 1.00 0.00 N ATOM 306 CA GLU A 22 39.487 -8.363 -6.077 1.00 0.00 C ATOM 307 C GLU A 22 39.159 -9.512 -7.023 1.00 0.00 C ATOM 308 O GLU A 22 38.511 -10.467 -6.647 1.00 0.00 O ATOM 309 CB GLU A 22 40.654 -8.751 -5.168 1.00 0.00 C ATOM 310 CG GLU A 22 40.271 -9.964 -4.319 1.00 0.00 C ATOM 311 CD GLU A 22 41.413 -10.282 -3.354 1.00 0.00 C ATOM 312 OE1 GLU A 22 41.965 -9.350 -2.795 1.00 0.00 O ATOM 313 OE2 GLU A 22 41.719 -11.452 -3.193 1.00 0.00 O ATOM 0 H GLU A 22 38.256 -8.539 -4.347 1.00 0.00 H new ATOM 0 HA GLU A 22 39.764 -7.487 -6.664 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.534 -8.980 -5.769 1.00 0.00 H new ATOM 0 HB3 GLU A 22 40.918 -7.913 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 22 39.356 -9.760 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.070 -10.823 -4.960 1.00 0.00 H new ATOM 320 N ARG A 23 39.600 -9.425 -8.250 1.00 0.00 N ATOM 321 CA ARG A 23 39.315 -10.517 -9.230 1.00 0.00 C ATOM 322 C ARG A 23 40.571 -10.801 -10.053 1.00 0.00 C ATOM 323 O ARG A 23 41.108 -9.925 -10.712 1.00 0.00 O ATOM 324 CB ARG A 23 38.170 -10.087 -10.149 1.00 0.00 C ATOM 325 CG ARG A 23 37.824 -11.227 -11.107 1.00 0.00 C ATOM 326 CD ARG A 23 36.637 -10.816 -11.978 1.00 0.00 C ATOM 327 NE ARG A 23 36.235 -11.964 -12.844 1.00 0.00 N ATOM 328 CZ ARG A 23 35.384 -12.855 -12.410 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.883 -12.760 -11.208 1.00 0.00 N ATOM 330 NH2 ARG A 23 35.034 -13.847 -13.182 1.00 0.00 N ATOM 0 H ARG A 23 40.145 -8.645 -8.617 1.00 0.00 H new ATOM 0 HA ARG A 23 39.025 -11.424 -8.699 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.296 -9.819 -9.556 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.457 -9.199 -10.713 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.684 -11.464 -11.733 1.00 0.00 H new ATOM 0 HG3 ARG A 23 37.581 -12.129 -10.544 1.00 0.00 H new ATOM 0 HD2 ARG A 23 35.800 -10.510 -11.350 1.00 0.00 H new ATOM 0 HD3 ARG A 23 36.904 -9.958 -12.594 1.00 0.00 H new ATOM 0 HE ARG A 23 36.628 -12.053 -13.781 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.156 -11.987 -10.602 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.219 -13.459 -10.876 1.00 0.00 H new ATOM 0 HH21 ARG A 23 35.425 -13.925 -14.121 1.00 0.00 H new ATOM 0 HH22 ARG A 23 34.370 -14.545 -12.846 1.00 0.00 H new ATOM 344 N ASP A 24 41.026 -12.029 -10.024 1.00 0.00 N ATOM 345 CA ASP A 24 42.238 -12.419 -10.797 1.00 0.00 C ATOM 346 C ASP A 24 43.396 -11.496 -10.440 1.00 0.00 C ATOM 347 O ASP A 24 44.109 -11.716 -9.480 1.00 0.00 O ATOM 348 CB ASP A 24 41.947 -12.316 -12.296 1.00 0.00 C ATOM 349 CG ASP A 24 40.997 -13.440 -12.709 1.00 0.00 C ATOM 350 OD1 ASP A 24 40.769 -14.324 -11.900 1.00 0.00 O ATOM 351 OD2 ASP A 24 40.512 -13.399 -13.828 1.00 0.00 O ATOM 0 H ASP A 24 40.601 -12.786 -9.489 1.00 0.00 H new ATOM 0 HA ASP A 24 42.506 -13.446 -10.549 1.00 0.00 H new ATOM 0 HB2 ASP A 24 41.503 -11.347 -12.525 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.875 -12.383 -12.863 1.00 0.00 H new ATOM 356 N ALA A 25 43.591 -10.464 -11.211 1.00 0.00 N ATOM 357 CA ALA A 25 44.703 -9.505 -10.944 1.00 0.00 C ATOM 358 C ALA A 25 44.169 -8.082 -11.080 1.00 0.00 C ATOM 359 O ALA A 25 44.895 -7.169 -11.416 1.00 0.00 O ATOM 360 CB ALA A 25 45.816 -9.728 -11.971 1.00 0.00 C ATOM 0 H ALA A 25 43.020 -10.240 -12.026 1.00 0.00 H new ATOM 0 HA ALA A 25 45.097 -9.659 -9.939 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.631 -9.030 -11.781 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.187 -10.750 -11.890 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.424 -9.563 -12.974 1.00 0.00 H new ATOM 366 N GLU A 26 42.900 -7.885 -10.827 1.00 0.00 N ATOM 367 CA GLU A 26 42.314 -6.508 -10.950 1.00 0.00 C ATOM 368 C GLU A 26 41.348 -6.259 -9.796 1.00 0.00 C ATOM 369 O GLU A 26 40.875 -7.188 -9.160 1.00 0.00 O ATOM 370 CB GLU A 26 41.558 -6.393 -12.274 1.00 0.00 C ATOM 371 CG GLU A 26 42.528 -6.633 -13.432 1.00 0.00 C ATOM 372 CD GLU A 26 41.790 -6.463 -14.760 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.626 -6.102 -14.725 1.00 0.00 O ATOM 374 OE2 GLU A 26 42.404 -6.690 -15.791 1.00 0.00 O ATOM 0 H GLU A 26 42.244 -8.612 -10.542 1.00 0.00 H new ATOM 0 HA GLU A 26 43.116 -5.770 -10.920 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.747 -7.120 -12.307 1.00 0.00 H new ATOM 0 HB3 GLU A 26 41.105 -5.406 -12.363 1.00 0.00 H new ATOM 0 HG2 GLU A 26 43.360 -5.932 -13.374 1.00 0.00 H new ATOM 0 HG3 GLU A 26 42.951 -7.636 -13.364 1.00 0.00 H new ATOM 381 N LEU A 27 41.043 -5.008 -9.523 1.00 0.00 N ATOM 382 CA LEU A 27 40.099 -4.689 -8.407 1.00 0.00 C ATOM 383 C LEU A 27 38.797 -4.171 -9.001 1.00 0.00 C ATOM 384 O LEU A 27 38.772 -3.181 -9.696 1.00 0.00 O ATOM 385 CB LEU A 27 40.753 -3.638 -7.496 1.00 0.00 C ATOM 386 CG LEU A 27 41.738 -4.335 -6.522 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.855 -3.368 -6.112 1.00 0.00 C ATOM 388 CD2 LEU A 27 40.986 -4.796 -5.265 1.00 0.00 C ATOM 0 H LEU A 27 41.408 -4.199 -10.025 1.00 0.00 H new ATOM 0 HA LEU A 27 39.879 -5.576 -7.813 1.00 0.00 H new ATOM 0 HB2 LEU A 27 41.282 -2.899 -8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.988 -3.102 -6.934 1.00 0.00 H new ATOM 0 HG LEU A 27 42.176 -5.196 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.539 -3.871 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 27 43.401 -3.045 -6.999 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.421 -2.499 -5.617 1.00 0.00 H new ATOM 0 HD21 LEU A 27 41.682 -5.285 -4.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 40.540 -3.933 -4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 27 40.201 -5.498 -5.547 1.00 0.00 H new ATOM 400 N ILE A 28 37.707 -4.848 -8.743 1.00 0.00 N ATOM 401 CA ILE A 28 36.393 -4.417 -9.309 1.00 0.00 C ATOM 402 C ILE A 28 35.527 -3.833 -8.204 1.00 0.00 C ATOM 403 O ILE A 28 35.568 -4.261 -7.059 1.00 0.00 O ATOM 404 CB ILE A 28 35.705 -5.622 -9.964 1.00 0.00 C ATOM 405 CG1 ILE A 28 35.879 -6.853 -9.075 1.00 0.00 C ATOM 406 CG2 ILE A 28 36.337 -5.898 -11.335 1.00 0.00 C ATOM 407 CD1 ILE A 28 35.132 -8.033 -9.692 1.00 0.00 C ATOM 0 H ILE A 28 37.671 -5.685 -8.161 1.00 0.00 H new ATOM 0 HA ILE A 28 36.547 -3.648 -10.066 1.00 0.00 H new ATOM 0 HB ILE A 28 34.644 -5.404 -10.089 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.937 -7.093 -8.970 1.00 0.00 H new ATOM 0 HG13 ILE A 28 35.497 -6.650 -8.074 1.00 0.00 H new ATOM 0 HG21 ILE A 28 35.845 -6.754 -11.796 1.00 0.00 H new ATOM 0 HG22 ILE A 28 36.217 -5.023 -11.974 1.00 0.00 H new ATOM 0 HG23 ILE A 28 37.398 -6.113 -11.210 1.00 0.00 H new ATOM 0 HD11 ILE A 28 35.255 -8.912 -9.060 1.00 0.00 H new ATOM 0 HD12 ILE A 28 34.073 -7.790 -9.774 1.00 0.00 H new ATOM 0 HD13 ILE A 28 35.535 -8.240 -10.683 1.00 0.00 H new ATOM 419 N CYS A 29 34.759 -2.833 -8.536 1.00 0.00 N ATOM 420 CA CYS A 29 33.906 -2.187 -7.508 1.00 0.00 C ATOM 421 C CYS A 29 32.767 -3.135 -7.118 1.00 0.00 C ATOM 422 O CYS A 29 32.135 -3.744 -7.958 1.00 0.00 O ATOM 423 CB CYS A 29 33.375 -0.862 -8.084 1.00 0.00 C ATOM 424 SG CYS A 29 33.755 0.499 -6.957 1.00 0.00 S ATOM 0 H CYS A 29 34.687 -2.438 -9.474 1.00 0.00 H new ATOM 0 HA CYS A 29 34.477 -1.972 -6.605 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.824 -0.674 -9.059 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.298 -0.928 -8.237 1.00 0.00 H new ATOM 0 HG CYS A 29 33.096 1.559 -7.319 1.00 0.00 H new ATOM 429 N THR A 30 32.515 -3.277 -5.843 1.00 0.00 N ATOM 430 CA THR A 30 31.442 -4.190 -5.390 1.00 0.00 C ATOM 431 C THR A 30 30.078 -3.573 -5.679 1.00 0.00 C ATOM 432 O THR A 30 29.891 -2.378 -5.605 1.00 0.00 O ATOM 433 CB THR A 30 31.590 -4.423 -3.887 1.00 0.00 C ATOM 434 OG1 THR A 30 32.956 -4.654 -3.584 1.00 0.00 O ATOM 435 CG2 THR A 30 30.764 -5.639 -3.471 1.00 0.00 C ATOM 0 H THR A 30 33.014 -2.793 -5.096 1.00 0.00 H new ATOM 0 HA THR A 30 31.521 -5.138 -5.922 1.00 0.00 H new ATOM 0 HB THR A 30 31.236 -3.546 -3.346 1.00 0.00 H new ATOM 0 HG1 THR A 30 33.426 -4.943 -4.394 1.00 0.00 H new ATOM 0 HG21 THR A 30 30.872 -5.802 -2.399 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.714 -5.464 -3.708 1.00 0.00 H new ATOM 0 HG23 THR A 30 31.116 -6.519 -4.009 1.00 0.00 H new ATOM 443 N GLY A 31 29.130 -4.397 -5.994 1.00 0.00 N ATOM 444 CA GLY A 31 27.742 -3.912 -6.282 1.00 0.00 C ATOM 445 C GLY A 31 27.452 -4.009 -7.781 1.00 0.00 C ATOM 446 O GLY A 31 28.297 -3.729 -8.610 1.00 0.00 O ATOM 0 H GLY A 31 29.251 -5.407 -6.068 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.018 -4.506 -5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.632 -2.880 -5.948 1.00 0.00 H new ATOM 450 N GLN A 32 26.257 -4.404 -8.128 1.00 0.00 N ATOM 451 CA GLN A 32 25.886 -4.525 -9.567 1.00 0.00 C ATOM 452 C GLN A 32 25.877 -3.140 -10.215 1.00 0.00 C ATOM 453 O GLN A 32 26.392 -2.946 -11.298 1.00 0.00 O ATOM 454 CB GLN A 32 24.485 -5.131 -9.669 1.00 0.00 C ATOM 455 CG GLN A 32 24.497 -6.550 -9.098 1.00 0.00 C ATOM 456 CD GLN A 32 24.567 -6.487 -7.570 1.00 0.00 C ATOM 457 OE1 GLN A 32 23.911 -5.672 -6.953 1.00 0.00 O ATOM 458 NE2 GLN A 32 25.338 -7.321 -6.928 1.00 0.00 N ATOM 0 H GLN A 32 25.516 -4.650 -7.471 1.00 0.00 H new ATOM 0 HA GLN A 32 26.610 -5.160 -10.078 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.771 -4.515 -9.123 1.00 0.00 H new ATOM 0 HB3 GLN A 32 24.161 -5.150 -10.709 1.00 0.00 H new ATOM 0 HG2 GLN A 32 23.600 -7.086 -9.409 1.00 0.00 H new ATOM 0 HG3 GLN A 32 25.351 -7.103 -9.489 1.00 0.00 H new ATOM 0 HE21 GLN A 32 25.890 -8.006 -7.444 1.00 0.00 H new ATOM 0 HE22 GLN A 32 25.389 -7.288 -5.910 1.00 0.00 H new ATOM 467 N ASP A 33 25.287 -2.178 -9.562 1.00 0.00 N ATOM 468 CA ASP A 33 25.234 -0.809 -10.143 1.00 0.00 C ATOM 469 C ASP A 33 26.581 -0.125 -9.932 1.00 0.00 C ATOM 470 O ASP A 33 26.828 0.955 -10.429 1.00 0.00 O ATOM 471 CB ASP A 33 24.137 -0.007 -9.440 1.00 0.00 C ATOM 472 CG ASP A 33 23.900 1.307 -10.187 1.00 0.00 C ATOM 473 OD1 ASP A 33 24.641 1.580 -11.116 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.977 2.015 -9.821 1.00 0.00 O ATOM 0 H ASP A 33 24.839 -2.281 -8.651 1.00 0.00 H new ATOM 0 HA ASP A 33 25.016 -0.866 -11.210 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.215 -0.587 -9.404 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.426 0.197 -8.409 1.00 0.00 H new ATOM 479 N CYS A 34 27.457 -0.752 -9.200 1.00 0.00 N ATOM 480 CA CYS A 34 28.797 -0.152 -8.954 1.00 0.00 C ATOM 481 C CYS A 34 29.737 -0.562 -10.090 1.00 0.00 C ATOM 482 O CYS A 34 30.444 0.252 -10.651 1.00 0.00 O ATOM 483 CB CYS A 34 29.325 -0.663 -7.604 1.00 0.00 C ATOM 484 SG CYS A 34 30.143 0.676 -6.715 1.00 0.00 S ATOM 0 H CYS A 34 27.302 -1.659 -8.759 1.00 0.00 H new ATOM 0 HA CYS A 34 28.735 0.936 -8.922 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.502 -1.057 -7.008 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.024 -1.484 -7.765 1.00 0.00 H new ATOM 0 HG CYS A 34 31.431 0.556 -6.839 1.00 0.00 H new ATOM 489 N GLY A 35 29.737 -1.826 -10.428 1.00 0.00 N ATOM 490 CA GLY A 35 30.621 -2.321 -11.527 1.00 0.00 C ATOM 491 C GLY A 35 32.000 -1.671 -11.420 1.00 0.00 C ATOM 492 O GLY A 35 32.796 -2.033 -10.581 1.00 0.00 O ATOM 0 H GLY A 35 29.159 -2.541 -9.987 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.715 -3.405 -11.469 1.00 0.00 H new ATOM 0 HA3 GLY A 35 30.175 -2.091 -12.495 1.00 0.00 H new ATOM 496 N LEU A 36 32.264 -0.709 -12.269 1.00 0.00 N ATOM 497 CA LEU A 36 33.578 0.015 -12.267 1.00 0.00 C ATOM 498 C LEU A 36 34.745 -0.966 -12.048 1.00 0.00 C ATOM 499 O LEU A 36 34.927 -1.537 -10.979 1.00 0.00 O ATOM 500 CB LEU A 36 33.551 1.103 -11.166 1.00 0.00 C ATOM 501 CG LEU A 36 33.141 2.466 -11.766 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.579 3.373 -10.665 1.00 0.00 C ATOM 503 CD2 LEU A 36 34.362 3.147 -12.407 1.00 0.00 C ATOM 0 H LEU A 36 31.609 -0.386 -12.981 1.00 0.00 H new ATOM 0 HA LEU A 36 33.732 0.489 -13.236 1.00 0.00 H new ATOM 0 HB2 LEU A 36 32.850 0.818 -10.381 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.534 1.184 -10.701 1.00 0.00 H new ATOM 0 HG LEU A 36 32.378 2.299 -12.526 1.00 0.00 H new ATOM 0 HD11 LEU A 36 32.292 4.332 -11.095 1.00 0.00 H new ATOM 0 HD12 LEU A 36 31.705 2.901 -10.215 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.340 3.531 -9.900 1.00 0.00 H new ATOM 0 HD21 LEU A 36 34.064 4.107 -12.828 1.00 0.00 H new ATOM 0 HD22 LEU A 36 35.130 3.305 -11.650 1.00 0.00 H new ATOM 0 HD23 LEU A 36 34.759 2.512 -13.199 1.00 0.00 H new ATOM 515 N ALA A 37 35.550 -1.153 -13.073 1.00 0.00 N ATOM 516 CA ALA A 37 36.712 -2.086 -12.966 1.00 0.00 C ATOM 517 C ALA A 37 38.010 -1.282 -12.855 1.00 0.00 C ATOM 518 O ALA A 37 38.288 -0.410 -13.658 1.00 0.00 O ATOM 519 CB ALA A 37 36.751 -2.974 -14.211 1.00 0.00 C ATOM 0 H ALA A 37 35.448 -0.696 -13.979 1.00 0.00 H new ATOM 0 HA ALA A 37 36.607 -2.708 -12.077 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.596 -3.659 -14.143 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.825 -3.545 -14.280 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.860 -2.351 -15.099 1.00 0.00 H new ATOM 525 N TYR A 38 38.801 -1.577 -11.853 1.00 0.00 N ATOM 526 CA TYR A 38 40.091 -0.859 -11.640 1.00 0.00 C ATOM 527 C TYR A 38 41.253 -1.856 -11.828 1.00 0.00 C ATOM 528 O TYR A 38 41.512 -2.688 -10.959 1.00 0.00 O ATOM 529 CB TYR A 38 40.123 -0.310 -10.214 1.00 0.00 C ATOM 530 CG TYR A 38 38.922 0.580 -10.005 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.933 1.900 -10.477 1.00 0.00 C ATOM 532 CD2 TYR A 38 37.796 0.085 -9.343 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.815 2.720 -10.286 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.681 0.905 -9.155 1.00 0.00 C ATOM 535 CZ TYR A 38 36.690 2.222 -9.624 1.00 0.00 C ATOM 536 OH TYR A 38 35.585 3.027 -9.437 1.00 0.00 O ATOM 0 H TYR A 38 38.601 -2.300 -11.162 1.00 0.00 H new ATOM 0 HA TYR A 38 40.188 -0.040 -12.353 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.115 -1.129 -9.495 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.042 0.252 -10.047 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.804 2.284 -10.988 1.00 0.00 H new ATOM 0 HD2 TYR A 38 37.788 -0.931 -8.977 1.00 0.00 H new ATOM 0 HE1 TYR A 38 37.822 3.737 -10.650 1.00 0.00 H new ATOM 0 HE2 TYR A 38 35.810 0.521 -8.646 1.00 0.00 H new ATOM 0 HH TYR A 38 35.830 3.962 -9.601 1.00 0.00 H new ATOM 546 N PRO A 39 41.952 -1.796 -12.945 1.00 0.00 N ATOM 547 CA PRO A 39 43.087 -2.713 -13.215 1.00 0.00 C ATOM 548 C PRO A 39 44.360 -2.264 -12.490 1.00 0.00 C ATOM 549 O PRO A 39 44.427 -1.179 -11.950 1.00 0.00 O ATOM 550 CB PRO A 39 43.250 -2.655 -14.740 1.00 0.00 C ATOM 551 CG PRO A 39 42.755 -1.296 -15.141 1.00 0.00 C ATOM 552 CD PRO A 39 41.741 -0.856 -14.070 1.00 0.00 C ATOM 0 HA PRO A 39 42.903 -3.725 -12.854 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.291 -2.795 -15.030 1.00 0.00 H new ATOM 0 HB3 PRO A 39 42.675 -3.442 -15.227 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.581 -0.588 -15.205 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.287 -1.330 -16.125 1.00 0.00 H new ATOM 0 HD2 PRO A 39 41.913 0.175 -13.762 1.00 0.00 H new ATOM 0 HD3 PRO A 39 40.719 -0.911 -14.446 1.00 0.00 H new ATOM 560 N VAL A 40 45.364 -3.096 -12.461 1.00 0.00 N ATOM 561 CA VAL A 40 46.631 -2.726 -11.763 1.00 0.00 C ATOM 562 C VAL A 40 47.591 -2.085 -12.762 1.00 0.00 C ATOM 563 O VAL A 40 47.811 -2.605 -13.837 1.00 0.00 O ATOM 564 CB VAL A 40 47.266 -3.984 -11.174 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.642 -3.647 -10.594 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.362 -4.530 -10.066 1.00 0.00 C ATOM 0 H VAL A 40 45.363 -4.020 -12.892 1.00 0.00 H new ATOM 0 HA VAL A 40 46.418 -2.018 -10.963 1.00 0.00 H new ATOM 0 HB VAL A 40 47.383 -4.734 -11.956 1.00 0.00 H new ATOM 0 HG11 VAL A 40 49.091 -4.548 -10.175 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.284 -3.255 -11.383 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.533 -2.898 -9.810 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.809 -5.428 -9.641 1.00 0.00 H new ATOM 0 HG22 VAL A 40 46.248 -3.778 -9.286 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.384 -4.773 -10.481 1.00 0.00 H new ATOM 576 N ARG A 41 48.165 -0.956 -12.414 1.00 0.00 N ATOM 577 CA ARG A 41 49.120 -0.269 -13.346 1.00 0.00 C ATOM 578 C ARG A 41 50.517 -0.282 -12.728 1.00 0.00 C ATOM 579 O ARG A 41 50.693 0.077 -11.590 1.00 0.00 O ATOM 580 CB ARG A 41 48.663 1.178 -13.560 1.00 0.00 C ATOM 581 CG ARG A 41 49.596 1.867 -14.559 1.00 0.00 C ATOM 582 CD ARG A 41 49.126 3.302 -14.789 1.00 0.00 C ATOM 583 NE ARG A 41 47.795 3.284 -15.462 1.00 0.00 N ATOM 584 CZ ARG A 41 47.720 3.127 -16.755 1.00 0.00 C ATOM 585 NH1 ARG A 41 48.808 2.977 -17.457 1.00 0.00 N ATOM 586 NH2 ARG A 41 46.556 3.119 -17.345 1.00 0.00 N ATOM 0 H ARG A 41 48.014 -0.480 -11.525 1.00 0.00 H new ATOM 0 HA ARG A 41 49.142 -0.786 -14.305 1.00 0.00 H new ATOM 0 HB2 ARG A 41 47.638 1.196 -13.932 1.00 0.00 H new ATOM 0 HB3 ARG A 41 48.667 1.716 -12.612 1.00 0.00 H new ATOM 0 HG2 ARG A 41 50.618 1.864 -14.180 1.00 0.00 H new ATOM 0 HG3 ARG A 41 49.604 1.320 -15.502 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.058 3.831 -13.839 1.00 0.00 H new ATOM 0 HD3 ARG A 41 49.849 3.840 -15.402 1.00 0.00 H new ATOM 0 HE ARG A 41 46.944 3.394 -14.911 1.00 0.00 H new ATOM 0 HH11 ARG A 41 49.718 2.982 -16.995 1.00 0.00 H new ATOM 0 HH12 ARG A 41 48.750 2.854 -18.468 1.00 0.00 H new ATOM 0 HH21 ARG A 41 45.705 3.236 -16.795 1.00 0.00 H new ATOM 0 HH22 ARG A 41 46.497 2.996 -18.356 1.00 0.00 H new ATOM 600 N ASP A 42 51.508 -0.688 -13.474 1.00 0.00 N ATOM 601 CA ASP A 42 52.903 -0.723 -12.933 1.00 0.00 C ATOM 602 C ASP A 42 52.951 -1.589 -11.674 1.00 0.00 C ATOM 603 O ASP A 42 53.972 -1.689 -11.020 1.00 0.00 O ATOM 604 CB ASP A 42 53.377 0.698 -12.599 1.00 0.00 C ATOM 605 CG ASP A 42 53.590 1.478 -13.896 1.00 0.00 C ATOM 606 OD1 ASP A 42 53.652 0.848 -14.939 1.00 0.00 O ATOM 607 OD2 ASP A 42 53.685 2.693 -13.826 1.00 0.00 O ATOM 0 H ASP A 42 51.414 -0.999 -14.441 1.00 0.00 H new ATOM 0 HA ASP A 42 53.562 -1.149 -13.690 1.00 0.00 H new ATOM 0 HB2 ASP A 42 52.639 1.202 -11.975 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.305 0.659 -12.028 1.00 0.00 H new ATOM 612 N GLY A 43 51.863 -2.233 -11.337 1.00 0.00 N ATOM 613 CA GLY A 43 51.837 -3.112 -10.122 1.00 0.00 C ATOM 614 C GLY A 43 51.000 -2.452 -9.028 1.00 0.00 C ATOM 615 O GLY A 43 50.722 -3.053 -8.011 1.00 0.00 O ATOM 0 H GLY A 43 50.984 -2.189 -11.853 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.419 -4.087 -10.375 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.852 -3.284 -9.763 1.00 0.00 H new ATOM 619 N ILE A 44 50.585 -1.218 -9.230 1.00 0.00 N ATOM 620 CA ILE A 44 49.750 -0.516 -8.199 1.00 0.00 C ATOM 621 C ILE A 44 48.302 -0.341 -8.731 1.00 0.00 C ATOM 622 O ILE A 44 48.113 0.073 -9.868 1.00 0.00 O ATOM 623 CB ILE A 44 50.362 0.876 -7.875 1.00 0.00 C ATOM 624 CG1 ILE A 44 49.863 1.348 -6.500 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.962 1.925 -8.929 1.00 0.00 C ATOM 626 CD1 ILE A 44 50.640 2.592 -6.072 1.00 0.00 C ATOM 0 H ILE A 44 50.790 -0.669 -10.065 1.00 0.00 H new ATOM 0 HA ILE A 44 49.731 -1.115 -7.289 1.00 0.00 H new ATOM 0 HB ILE A 44 51.447 0.773 -7.877 1.00 0.00 H new ATOM 0 HG12 ILE A 44 48.797 1.571 -6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 44 49.992 0.555 -5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.407 2.887 -8.672 1.00 0.00 H new ATOM 0 HG22 ILE A 44 50.319 1.610 -9.909 1.00 0.00 H new ATOM 0 HG23 ILE A 44 48.877 2.022 -8.952 1.00 0.00 H new ATOM 0 HD11 ILE A 44 50.285 2.925 -5.097 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.702 2.354 -6.010 1.00 0.00 H new ATOM 0 HD13 ILE A 44 50.488 3.385 -6.804 1.00 0.00 H new ATOM 638 N PRO A 45 47.285 -0.619 -7.925 1.00 0.00 N ATOM 639 CA PRO A 45 45.858 -0.430 -8.341 1.00 0.00 C ATOM 640 C PRO A 45 45.591 0.971 -8.908 1.00 0.00 C ATOM 641 O PRO A 45 46.135 1.954 -8.445 1.00 0.00 O ATOM 642 CB PRO A 45 45.065 -0.616 -7.039 1.00 0.00 C ATOM 643 CG PRO A 45 45.920 -1.477 -6.171 1.00 0.00 C ATOM 644 CD PRO A 45 47.371 -1.170 -6.551 1.00 0.00 C ATOM 0 HA PRO A 45 45.584 -1.127 -9.133 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.862 0.343 -6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.101 -1.087 -7.231 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.741 -1.264 -5.117 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.693 -2.532 -6.326 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.819 -0.453 -5.863 1.00 0.00 H new ATOM 0 HD3 PRO A 45 47.988 -2.068 -6.521 1.00 0.00 H new ATOM 652 N VAL A 46 44.740 1.069 -9.893 1.00 0.00 N ATOM 653 CA VAL A 46 44.412 2.400 -10.484 1.00 0.00 C ATOM 654 C VAL A 46 43.178 2.970 -9.784 1.00 0.00 C ATOM 655 O VAL A 46 42.083 2.461 -9.921 1.00 0.00 O ATOM 656 CB VAL A 46 44.124 2.228 -11.974 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.732 3.573 -12.586 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.386 1.707 -12.668 1.00 0.00 C ATOM 0 H VAL A 46 44.254 0.279 -10.317 1.00 0.00 H new ATOM 0 HA VAL A 46 45.251 3.083 -10.352 1.00 0.00 H new ATOM 0 HB VAL A 46 43.305 1.521 -12.106 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.528 3.443 -13.649 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.839 3.953 -12.089 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.549 4.283 -12.457 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.190 1.581 -13.733 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.198 2.421 -12.531 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.669 0.748 -12.235 1.00 0.00 H new ATOM 668 N LEU A 47 43.348 4.019 -9.033 1.00 0.00 N ATOM 669 CA LEU A 47 42.195 4.633 -8.313 1.00 0.00 C ATOM 670 C LEU A 47 41.675 5.813 -9.127 1.00 0.00 C ATOM 671 O LEU A 47 40.946 6.649 -8.636 1.00 0.00 O ATOM 672 CB LEU A 47 42.671 5.127 -6.946 1.00 0.00 C ATOM 673 CG LEU A 47 43.285 3.957 -6.166 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.832 4.467 -4.828 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.221 2.874 -5.914 1.00 0.00 C ATOM 0 H LEU A 47 44.244 4.484 -8.884 1.00 0.00 H new ATOM 0 HA LEU A 47 41.399 3.900 -8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 47 43.407 5.921 -7.070 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.835 5.551 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 47 44.097 3.524 -6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 47 44.268 3.637 -4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.596 5.222 -5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 47 43.021 4.905 -4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.667 2.048 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.400 3.298 -5.336 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.841 2.508 -6.868 1.00 0.00 H new ATOM 687 N LEU A 48 42.051 5.891 -10.375 1.00 0.00 N ATOM 688 CA LEU A 48 41.590 7.024 -11.230 1.00 0.00 C ATOM 689 C LEU A 48 40.336 6.608 -12.000 1.00 0.00 C ATOM 690 O LEU A 48 40.306 5.604 -12.685 1.00 0.00 O ATOM 691 CB LEU A 48 42.708 7.400 -12.215 1.00 0.00 C ATOM 692 CG LEU A 48 43.739 8.306 -11.521 1.00 0.00 C ATOM 693 CD1 LEU A 48 43.131 9.695 -11.212 1.00 0.00 C ATOM 694 CD2 LEU A 48 44.205 7.637 -10.218 1.00 0.00 C ATOM 0 H LEU A 48 42.659 5.217 -10.841 1.00 0.00 H new ATOM 0 HA LEU A 48 41.353 7.885 -10.605 1.00 0.00 H new ATOM 0 HB2 LEU A 48 43.195 6.498 -12.586 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.285 7.912 -13.079 1.00 0.00 H new ATOM 0 HG LEU A 48 44.589 8.448 -12.188 1.00 0.00 H new ATOM 0 HD11 LEU A 48 43.878 10.318 -10.721 1.00 0.00 H new ATOM 0 HD12 LEU A 48 42.816 10.169 -12.142 1.00 0.00 H new ATOM 0 HD13 LEU A 48 42.269 9.577 -10.555 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.936 8.276 -9.722 1.00 0.00 H new ATOM 0 HD22 LEU A 48 43.349 7.487 -9.560 1.00 0.00 H new ATOM 0 HD23 LEU A 48 44.661 6.674 -10.446 1.00 0.00 H new ATOM 706 N VAL A 49 39.300 7.386 -11.884 1.00 0.00 N ATOM 707 CA VAL A 49 38.030 7.073 -12.589 1.00 0.00 C ATOM 708 C VAL A 49 38.237 7.185 -14.103 1.00 0.00 C ATOM 709 O VAL A 49 37.760 6.369 -14.869 1.00 0.00 O ATOM 710 CB VAL A 49 36.959 8.067 -12.143 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.666 7.807 -12.914 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.705 7.898 -10.642 1.00 0.00 C ATOM 0 H VAL A 49 39.279 8.237 -11.323 1.00 0.00 H new ATOM 0 HA VAL A 49 37.716 6.057 -12.348 1.00 0.00 H new ATOM 0 HB VAL A 49 37.299 9.083 -12.343 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.903 8.517 -12.595 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.849 7.927 -13.982 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.322 6.792 -12.716 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.941 8.606 -10.320 1.00 0.00 H new ATOM 0 HG22 VAL A 49 36.365 6.882 -10.443 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.628 8.086 -10.093 1.00 0.00 H new ATOM 722 N ASP A 50 38.935 8.196 -14.537 1.00 0.00 N ATOM 723 CA ASP A 50 39.163 8.378 -15.999 1.00 0.00 C ATOM 724 C ASP A 50 39.912 7.168 -16.564 1.00 0.00 C ATOM 725 O ASP A 50 39.651 6.729 -17.667 1.00 0.00 O ATOM 726 CB ASP A 50 39.997 9.641 -16.224 1.00 0.00 C ATOM 727 CG ASP A 50 40.282 9.805 -17.717 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.330 9.927 -18.469 1.00 0.00 O ATOM 729 OD2 ASP A 50 41.446 9.806 -18.082 1.00 0.00 O ATOM 0 H ASP A 50 39.359 8.907 -13.941 1.00 0.00 H new ATOM 0 HA ASP A 50 38.202 8.473 -16.505 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.464 10.514 -15.847 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.933 9.575 -15.669 1.00 0.00 H new ATOM 734 N GLU A 51 40.841 6.631 -15.826 1.00 0.00 N ATOM 735 CA GLU A 51 41.609 5.451 -16.331 1.00 0.00 C ATOM 736 C GLU A 51 40.881 4.164 -15.934 1.00 0.00 C ATOM 737 O GLU A 51 41.246 3.083 -16.343 1.00 0.00 O ATOM 738 CB GLU A 51 43.002 5.457 -15.698 1.00 0.00 C ATOM 739 CG GLU A 51 43.756 6.721 -16.113 1.00 0.00 C ATOM 740 CD GLU A 51 44.090 6.661 -17.606 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.902 5.610 -18.195 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.538 7.666 -18.133 1.00 0.00 O ATOM 0 H GLU A 51 41.105 6.955 -14.895 1.00 0.00 H new ATOM 0 HA GLU A 51 41.693 5.502 -17.417 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.918 5.413 -14.612 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.557 4.573 -16.011 1.00 0.00 H new ATOM 0 HG2 GLU A 51 43.150 7.602 -15.902 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.672 6.817 -15.530 1.00 0.00 H new ATOM 749 N ALA A 52 39.851 4.275 -15.142 1.00 0.00 N ATOM 750 CA ALA A 52 39.100 3.061 -14.712 1.00 0.00 C ATOM 751 C ALA A 52 38.419 2.421 -15.924 1.00 0.00 C ATOM 752 O ALA A 52 38.125 3.080 -16.900 1.00 0.00 O ATOM 753 CB ALA A 52 38.042 3.456 -13.685 1.00 0.00 C ATOM 0 H ALA A 52 39.495 5.157 -14.773 1.00 0.00 H new ATOM 0 HA ALA A 52 39.792 2.346 -14.267 1.00 0.00 H new ATOM 0 HB1 ALA A 52 37.492 2.569 -13.370 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.526 3.909 -12.820 1.00 0.00 H new ATOM 0 HB3 ALA A 52 37.351 4.172 -14.131 1.00 0.00 H new ATOM 759 N ARG A 53 38.169 1.136 -15.866 1.00 0.00 N ATOM 760 CA ARG A 53 37.506 0.438 -17.013 1.00 0.00 C ATOM 761 C ARG A 53 36.025 0.215 -16.698 1.00 0.00 C ATOM 762 O ARG A 53 35.646 -0.074 -15.573 1.00 0.00 O ATOM 763 CB ARG A 53 38.190 -0.908 -17.249 1.00 0.00 C ATOM 764 CG ARG A 53 39.587 -0.669 -17.816 1.00 0.00 C ATOM 765 CD ARG A 53 40.295 -2.009 -18.007 1.00 0.00 C ATOM 766 NE ARG A 53 41.643 -1.775 -18.593 1.00 0.00 N ATOM 767 CZ ARG A 53 42.449 -2.780 -18.787 1.00 0.00 C ATOM 768 NH1 ARG A 53 42.076 -3.986 -18.464 1.00 0.00 N ATOM 769 NH2 ARG A 53 43.630 -2.577 -19.305 1.00 0.00 N ATOM 0 H ARG A 53 38.396 0.538 -15.071 1.00 0.00 H new ATOM 0 HA ARG A 53 37.591 1.052 -17.909 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.254 -1.465 -16.315 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.602 -1.512 -17.941 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.520 -0.142 -18.768 1.00 0.00 H new ATOM 0 HG3 ARG A 53 40.162 -0.035 -17.141 1.00 0.00 H new ATOM 0 HD2 ARG A 53 40.386 -2.525 -17.051 1.00 0.00 H new ATOM 0 HD3 ARG A 53 39.708 -2.653 -18.662 1.00 0.00 H new ATOM 0 HE ARG A 53 41.935 -0.830 -18.842 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.153 -4.143 -18.059 1.00 0.00 H new ATOM 0 HH12 ARG A 53 42.707 -4.773 -18.616 1.00 0.00 H new ATOM 0 HH21 ARG A 53 43.921 -1.632 -19.557 1.00 0.00 H new ATOM 0 HH22 ARG A 53 44.262 -3.363 -19.457 1.00 0.00 H new ATOM 783 N ARG A 54 35.185 0.357 -17.689 1.00 0.00 N ATOM 784 CA ARG A 54 33.720 0.171 -17.474 1.00 0.00 C ATOM 785 C ARG A 54 33.355 -1.310 -17.670 1.00 0.00 C ATOM 786 O ARG A 54 33.995 -2.013 -18.427 1.00 0.00 O ATOM 787 CB ARG A 54 32.957 1.032 -18.491 1.00 0.00 C ATOM 788 CG ARG A 54 32.931 2.487 -18.015 1.00 0.00 C ATOM 789 CD ARG A 54 32.306 3.371 -19.094 1.00 0.00 C ATOM 790 NE ARG A 54 30.933 2.881 -19.402 1.00 0.00 N ATOM 791 CZ ARG A 54 30.114 3.630 -20.085 1.00 0.00 C ATOM 792 NH1 ARG A 54 30.497 4.807 -20.494 1.00 0.00 N ATOM 793 NH2 ARG A 54 28.911 3.203 -20.358 1.00 0.00 N ATOM 0 H ARG A 54 35.453 0.595 -18.644 1.00 0.00 H new ATOM 0 HA ARG A 54 33.452 0.472 -16.461 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.435 0.967 -19.469 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.940 0.659 -18.608 1.00 0.00 H new ATOM 0 HG2 ARG A 54 32.360 2.567 -17.090 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.943 2.826 -17.795 1.00 0.00 H new ATOM 0 HD2 ARG A 54 32.267 4.406 -18.754 1.00 0.00 H new ATOM 0 HD3 ARG A 54 32.920 3.354 -19.994 1.00 0.00 H new ATOM 0 HE ARG A 54 30.635 1.961 -19.079 1.00 0.00 H new ATOM 0 HH11 ARG A 54 31.437 5.141 -20.279 1.00 0.00 H new ATOM 0 HH12 ARG A 54 29.857 5.394 -21.029 1.00 0.00 H new ATOM 0 HH21 ARG A 54 28.611 2.282 -20.037 1.00 0.00 H new ATOM 0 HH22 ARG A 54 28.271 3.790 -20.893 1.00 0.00 H new ATOM 807 N PRO A 55 32.334 -1.781 -16.993 1.00 0.00 N ATOM 808 CA PRO A 55 31.884 -3.206 -17.096 1.00 0.00 C ATOM 809 C PRO A 55 31.309 -3.548 -18.480 1.00 0.00 C ATOM 810 O PRO A 55 30.705 -2.723 -19.137 1.00 0.00 O ATOM 811 CB PRO A 55 30.809 -3.326 -15.999 1.00 0.00 C ATOM 812 CG PRO A 55 30.299 -1.933 -15.806 1.00 0.00 C ATOM 813 CD PRO A 55 31.492 -1.014 -16.057 1.00 0.00 C ATOM 0 HA PRO A 55 32.711 -3.904 -16.968 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.009 -4.001 -16.302 1.00 0.00 H new ATOM 0 HB3 PRO A 55 31.230 -3.724 -15.076 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.485 -1.715 -16.498 1.00 0.00 H new ATOM 0 HG3 PRO A 55 29.906 -1.797 -14.799 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.180 -0.062 -16.487 1.00 0.00 H new ATOM 0 HD3 PRO A 55 32.024 -0.788 -15.133 1.00 0.00 H new