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 -19:sc= -11.2! USER MOD Set 1.2: A 16 CYS SG : rot 137:sc= -1.67! USER MOD Set 1.3: A 29 CYS SG : rot -87:sc= 1.11 USER MOD Set 1.4: A 34 CYS SG : rot -48:sc= -8.12! USER MOD Set 1.5: A 38 TYR OH : rot -160:sc= 0.231 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 30 THR OG1 : rot 173:sc= -0.561 USER MOD Single : A 32 GLN : amide:sc= -0.0126 K(o=-0.013,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 36.019 1.563 0.209 1.00 0.00 N ATOM 177 CA ALA A 12 34.895 2.404 -0.282 1.00 0.00 C ATOM 178 C ALA A 12 35.264 3.008 -1.633 1.00 0.00 C ATOM 179 O ALA A 12 36.354 3.508 -1.827 1.00 0.00 O ATOM 180 CB ALA A 12 34.606 3.519 0.721 1.00 0.00 C ATOM 0 HA ALA A 12 34.004 1.786 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.782 4.132 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.336 3.082 1.682 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.494 4.140 0.841 1.00 0.00 H new ATOM 186 N CYS A 13 34.362 2.955 -2.568 1.00 0.00 N ATOM 187 CA CYS A 13 34.648 3.511 -3.917 1.00 0.00 C ATOM 188 C CYS A 13 34.965 5.016 -3.798 1.00 0.00 C ATOM 189 O CYS A 13 34.548 5.665 -2.860 1.00 0.00 O ATOM 190 CB CYS A 13 33.418 3.296 -4.830 1.00 0.00 C ATOM 191 SG CYS A 13 32.358 2.011 -4.135 1.00 0.00 S ATOM 0 H CYS A 13 33.433 2.548 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 13 35.509 3.002 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 13 32.860 4.227 -4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 13 33.742 3.011 -5.831 1.00 0.00 H new ATOM 0 HG CYS A 13 33.036 1.305 -3.280 1.00 0.00 H new ATOM 196 N PRO A 14 35.673 5.565 -4.754 1.00 0.00 N ATOM 197 CA PRO A 14 36.021 7.017 -4.760 1.00 0.00 C ATOM 198 C PRO A 14 34.782 7.884 -5.020 1.00 0.00 C ATOM 199 O PRO A 14 34.821 9.095 -4.924 1.00 0.00 O ATOM 200 CB PRO A 14 37.045 7.147 -5.905 1.00 0.00 C ATOM 201 CG PRO A 14 36.776 5.985 -6.811 1.00 0.00 C ATOM 202 CD PRO A 14 36.228 4.863 -5.925 1.00 0.00 C ATOM 0 HA PRO A 14 36.417 7.357 -3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.926 8.093 -6.433 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.066 7.121 -5.524 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.057 6.254 -7.585 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.688 5.669 -7.318 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.462 4.285 -6.442 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.013 4.165 -5.635 1.00 0.00 H new ATOM 210 N ALA A 15 33.677 7.265 -5.354 1.00 0.00 N ATOM 211 CA ALA A 15 32.432 8.040 -5.625 1.00 0.00 C ATOM 212 C ALA A 15 31.218 7.204 -5.223 1.00 0.00 C ATOM 213 O ALA A 15 30.309 7.673 -4.566 1.00 0.00 O ATOM 214 CB ALA A 15 32.352 8.341 -7.119 1.00 0.00 C ATOM 0 H ALA A 15 33.586 6.254 -5.450 1.00 0.00 H new ATOM 0 HA ALA A 15 32.445 8.969 -5.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 31.445 8.908 -7.328 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.222 8.925 -7.420 1.00 0.00 H new ATOM 0 HB3 ALA A 15 32.332 7.406 -7.678 1.00 0.00 H new ATOM 220 N CYS A 16 31.200 5.968 -5.632 1.00 0.00 N ATOM 221 CA CYS A 16 30.050 5.083 -5.297 1.00 0.00 C ATOM 222 C CYS A 16 30.062 4.786 -3.791 1.00 0.00 C ATOM 223 O CYS A 16 29.047 4.459 -3.215 1.00 0.00 O ATOM 224 CB CYS A 16 30.150 3.765 -6.101 1.00 0.00 C ATOM 225 SG CYS A 16 31.574 3.823 -7.227 1.00 0.00 S ATOM 0 H CYS A 16 31.935 5.530 -6.187 1.00 0.00 H new ATOM 0 HA CYS A 16 29.117 5.582 -5.558 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.251 2.921 -5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.234 3.607 -6.670 1.00 0.00 H new ATOM 0 HG CYS A 16 32.202 2.685 -7.192 1.00 0.00 H new ATOM 230 N HIS A 17 31.208 4.875 -3.168 1.00 0.00 N ATOM 231 CA HIS A 17 31.310 4.584 -1.705 1.00 0.00 C ATOM 232 C HIS A 17 31.111 3.084 -1.457 1.00 0.00 C ATOM 233 O HIS A 17 31.595 2.536 -0.486 1.00 0.00 O ATOM 234 CB HIS A 17 30.235 5.372 -0.938 1.00 0.00 C ATOM 235 CG HIS A 17 30.637 5.493 0.502 1.00 0.00 C ATOM 236 ND1 HIS A 17 30.390 4.487 1.423 1.00 0.00 N ATOM 237 CD2 HIS A 17 31.275 6.490 1.189 1.00 0.00 C ATOM 238 CE1 HIS A 17 30.874 4.898 2.608 1.00 0.00 C ATOM 239 NE2 HIS A 17 31.424 6.112 2.517 1.00 0.00 N ATOM 0 H HIS A 17 32.087 5.139 -3.614 1.00 0.00 H new ATOM 0 HA HIS A 17 32.298 4.883 -1.355 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.112 6.362 -1.377 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.273 4.867 -1.017 1.00 0.00 H new ATOM 0 HD2 HIS A 17 31.610 7.425 0.765 1.00 0.00 H new ATOM 0 HE1 HIS A 17 30.824 4.320 3.519 1.00 0.00 H new ATOM 0 HE2 HIS A 17 31.862 6.649 3.266 1.00 0.00 H new ATOM 247 N ALA A 18 30.399 2.424 -2.325 1.00 0.00 N ATOM 248 CA ALA A 18 30.155 0.969 -2.153 1.00 0.00 C ATOM 249 C ALA A 18 31.479 0.231 -1.862 1.00 0.00 C ATOM 250 O ALA A 18 32.525 0.825 -1.788 1.00 0.00 O ATOM 251 CB ALA A 18 29.525 0.431 -3.448 1.00 0.00 C ATOM 0 H ALA A 18 29.972 2.836 -3.155 1.00 0.00 H new ATOM 0 HA ALA A 18 29.484 0.803 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.337 -0.638 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.585 0.948 -3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.206 0.600 -4.282 1.00 0.00 H new ATOM 257 N PRO A 19 31.428 -1.065 -1.712 1.00 0.00 N ATOM 258 CA PRO A 19 32.629 -1.891 -1.439 1.00 0.00 C ATOM 259 C PRO A 19 33.363 -2.311 -2.725 1.00 0.00 C ATOM 260 O PRO A 19 32.832 -2.236 -3.822 1.00 0.00 O ATOM 261 CB PRO A 19 32.069 -3.106 -0.678 1.00 0.00 C ATOM 262 CG PRO A 19 30.610 -3.206 -1.062 1.00 0.00 C ATOM 263 CD PRO A 19 30.221 -1.900 -1.790 1.00 0.00 C ATOM 0 HA PRO A 19 33.382 -1.345 -0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.606 -4.016 -0.947 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.181 -2.977 0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 19 30.444 -4.068 -1.709 1.00 0.00 H new ATOM 0 HG3 PRO A 19 29.991 -3.348 -0.176 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.936 -2.091 -2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.371 -1.415 -1.310 1.00 0.00 H new ATOM 271 N LEU A 20 34.590 -2.744 -2.595 1.00 0.00 N ATOM 272 CA LEU A 20 35.387 -3.166 -3.788 1.00 0.00 C ATOM 273 C LEU A 20 35.655 -4.660 -3.712 1.00 0.00 C ATOM 274 O LEU A 20 35.730 -5.233 -2.640 1.00 0.00 O ATOM 275 CB LEU A 20 36.721 -2.425 -3.790 1.00 0.00 C ATOM 276 CG LEU A 20 36.471 -0.919 -3.687 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.812 -0.197 -3.571 1.00 0.00 C ATOM 278 CD2 LEU A 20 35.737 -0.422 -4.940 1.00 0.00 C ATOM 0 H LEU A 20 35.080 -2.824 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 20 34.831 -2.935 -4.697 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.336 -2.760 -2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.273 -2.651 -4.703 1.00 0.00 H new ATOM 0 HG LEU A 20 35.859 -0.715 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.642 0.877 -3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.336 -0.543 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.417 -0.409 -4.453 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.563 0.651 -4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.344 -0.625 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 20 34.781 -0.939 -5.031 1.00 0.00 H new ATOM 290 N GLU A 21 35.801 -5.299 -4.848 1.00 0.00 N ATOM 291 CA GLU A 21 36.070 -6.766 -4.867 1.00 0.00 C ATOM 292 C GLU A 21 37.378 -7.028 -5.612 1.00 0.00 C ATOM 293 O GLU A 21 37.624 -6.489 -6.681 1.00 0.00 O ATOM 294 CB GLU A 21 34.917 -7.486 -5.571 1.00 0.00 C ATOM 295 CG GLU A 21 35.108 -9.001 -5.464 1.00 0.00 C ATOM 296 CD GLU A 21 34.928 -9.436 -4.008 1.00 0.00 C ATOM 297 OE1 GLU A 21 34.478 -8.624 -3.217 1.00 0.00 O ATOM 298 OE2 GLU A 21 35.230 -10.581 -3.710 1.00 0.00 O ATOM 0 H GLU A 21 35.744 -4.861 -5.768 1.00 0.00 H new ATOM 0 HA GLU A 21 36.155 -7.139 -3.846 1.00 0.00 H new ATOM 0 HB2 GLU A 21 33.967 -7.197 -5.121 1.00 0.00 H new ATOM 0 HB3 GLU A 21 34.876 -7.189 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 21 34.387 -9.515 -6.100 1.00 0.00 H new ATOM 0 HG3 GLU A 21 36.101 -9.279 -5.818 1.00 0.00 H new ATOM 305 N GLU A 22 38.217 -7.849 -5.046 1.00 0.00 N ATOM 306 CA GLU A 22 39.519 -8.163 -5.687 1.00 0.00 C ATOM 307 C GLU A 22 39.325 -9.241 -6.748 1.00 0.00 C ATOM 308 O GLU A 22 38.767 -10.289 -6.479 1.00 0.00 O ATOM 309 CB GLU A 22 40.490 -8.669 -4.621 1.00 0.00 C ATOM 310 CG GLU A 22 40.856 -7.514 -3.692 1.00 0.00 C ATOM 311 CD GLU A 22 41.728 -8.019 -2.546 1.00 0.00 C ATOM 312 OE1 GLU A 22 41.992 -9.210 -2.507 1.00 0.00 O ATOM 313 OE2 GLU A 22 42.122 -7.206 -1.727 1.00 0.00 O ATOM 0 H GLU A 22 38.052 -8.320 -4.156 1.00 0.00 H new ATOM 0 HA GLU A 22 39.919 -7.265 -6.158 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.035 -9.480 -4.052 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.387 -9.073 -5.090 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.386 -6.742 -4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 22 39.950 -7.055 -3.295 1.00 0.00 H new ATOM 320 N ARG A 23 39.788 -8.999 -7.952 1.00 0.00 N ATOM 321 CA ARG A 23 39.640 -10.017 -9.032 1.00 0.00 C ATOM 322 C ARG A 23 40.975 -10.189 -9.748 1.00 0.00 C ATOM 323 O ARG A 23 41.485 -9.275 -10.372 1.00 0.00 O ATOM 324 CB ARG A 23 38.568 -9.557 -10.020 1.00 0.00 C ATOM 325 CG ARG A 23 38.377 -10.624 -11.098 1.00 0.00 C ATOM 326 CD ARG A 23 37.199 -10.239 -11.993 1.00 0.00 C ATOM 327 NE ARG A 23 35.939 -10.298 -11.203 1.00 0.00 N ATOM 328 CZ ARG A 23 34.805 -9.923 -11.735 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.772 -9.497 -12.967 1.00 0.00 N ATOM 330 NH2 ARG A 23 33.707 -9.977 -11.033 1.00 0.00 N ATOM 0 H ARG A 23 40.261 -8.139 -8.230 1.00 0.00 H new ATOM 0 HA ARG A 23 39.340 -10.973 -8.602 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.628 -9.381 -9.497 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.861 -8.612 -10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.284 -10.720 -11.694 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.195 -11.594 -10.636 1.00 0.00 H new ATOM 0 HD2 ARG A 23 37.344 -9.235 -12.393 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.139 -10.916 -12.845 1.00 0.00 H new ATOM 0 HE ARG A 23 35.960 -10.633 -10.240 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.631 -9.456 -13.516 1.00 0.00 H new ATOM 0 HH12 ARG A 23 33.887 -9.204 -13.382 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.733 -10.312 -10.070 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.822 -9.685 -11.447 1.00 0.00 H new ATOM 344 N ASP A 24 41.539 -11.363 -9.666 1.00 0.00 N ATOM 345 CA ASP A 24 42.842 -11.633 -10.335 1.00 0.00 C ATOM 346 C ASP A 24 43.864 -10.557 -9.956 1.00 0.00 C ATOM 347 O ASP A 24 44.322 -10.488 -8.831 1.00 0.00 O ATOM 348 CB ASP A 24 42.641 -11.630 -11.854 1.00 0.00 C ATOM 349 CG ASP A 24 41.905 -12.902 -12.279 1.00 0.00 C ATOM 350 OD1 ASP A 24 41.862 -13.831 -11.491 1.00 0.00 O ATOM 351 OD2 ASP A 24 41.395 -12.922 -13.387 1.00 0.00 O ATOM 0 H ASP A 24 41.147 -12.156 -9.158 1.00 0.00 H new ATOM 0 HA ASP A 24 43.214 -12.605 -10.012 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.070 -10.751 -12.153 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.606 -11.571 -12.358 1.00 0.00 H new ATOM 356 N ALA A 25 44.231 -9.725 -10.899 1.00 0.00 N ATOM 357 CA ALA A 25 45.227 -8.648 -10.633 1.00 0.00 C ATOM 358 C ALA A 25 44.545 -7.295 -10.804 1.00 0.00 C ATOM 359 O ALA A 25 45.178 -6.303 -11.109 1.00 0.00 O ATOM 360 CB ALA A 25 46.376 -8.782 -11.634 1.00 0.00 C ATOM 0 H ALA A 25 43.876 -9.749 -11.855 1.00 0.00 H new ATOM 0 HA ALA A 25 45.618 -8.731 -9.619 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.112 -7.999 -11.450 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.847 -9.758 -11.518 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.988 -8.684 -12.648 1.00 0.00 H new ATOM 366 N GLU A 26 43.249 -7.243 -10.609 1.00 0.00 N ATOM 367 CA GLU A 26 42.519 -5.950 -10.759 1.00 0.00 C ATOM 368 C GLU A 26 41.432 -5.839 -9.693 1.00 0.00 C ATOM 369 O GLU A 26 41.021 -6.826 -9.087 1.00 0.00 O ATOM 370 CB GLU A 26 41.888 -5.866 -12.150 1.00 0.00 C ATOM 371 CG GLU A 26 41.007 -7.087 -12.387 1.00 0.00 C ATOM 372 CD GLU A 26 40.344 -6.974 -13.759 1.00 0.00 C ATOM 373 OE1 GLU A 26 41.004 -6.515 -14.678 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.187 -7.343 -13.868 1.00 0.00 O ATOM 0 H GLU A 26 42.668 -8.041 -10.353 1.00 0.00 H new ATOM 0 HA GLU A 26 43.225 -5.129 -10.636 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.296 -4.955 -12.237 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.667 -5.814 -12.911 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.605 -7.997 -12.333 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.248 -7.158 -11.608 1.00 0.00 H new ATOM 381 N LEU A 27 40.966 -4.633 -9.448 1.00 0.00 N ATOM 382 CA LEU A 27 39.909 -4.424 -8.414 1.00 0.00 C ATOM 383 C LEU A 27 38.601 -4.050 -9.098 1.00 0.00 C ATOM 384 O LEU A 27 38.552 -3.160 -9.931 1.00 0.00 O ATOM 385 CB LEU A 27 40.346 -3.300 -7.476 1.00 0.00 C ATOM 386 CG LEU A 27 41.718 -3.639 -6.882 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.168 -2.504 -5.959 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.634 -4.950 -6.085 1.00 0.00 C ATOM 0 H LEU A 27 41.276 -3.786 -9.924 1.00 0.00 H new ATOM 0 HA LEU A 27 39.762 -5.339 -7.840 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.395 -2.356 -8.019 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.614 -3.171 -6.679 1.00 0.00 H new ATOM 0 HG LEU A 27 42.440 -3.759 -7.690 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.143 -2.744 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.238 -1.577 -6.529 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.444 -2.381 -5.154 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.613 -5.184 -5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 27 40.911 -4.839 -5.277 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.319 -5.758 -6.746 1.00 0.00 H new ATOM 400 N ILE A 28 37.534 -4.732 -8.757 1.00 0.00 N ATOM 401 CA ILE A 28 36.213 -4.440 -9.387 1.00 0.00 C ATOM 402 C ILE A 28 35.314 -3.730 -8.381 1.00 0.00 C ATOM 403 O ILE A 28 35.188 -4.140 -7.235 1.00 0.00 O ATOM 404 CB ILE A 28 35.560 -5.746 -9.835 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.529 -6.529 -10.734 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.277 -5.435 -10.610 1.00 0.00 C ATOM 407 CD1 ILE A 28 37.043 -5.644 -11.879 1.00 0.00 C ATOM 0 H ILE A 28 37.524 -5.482 -8.065 1.00 0.00 H new ATOM 0 HA ILE A 28 36.358 -3.796 -10.255 1.00 0.00 H new ATOM 0 HB ILE A 28 35.318 -6.348 -8.959 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.370 -6.891 -10.142 1.00 0.00 H new ATOM 0 HG13 ILE A 28 36.026 -7.405 -11.143 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.810 -6.367 -10.930 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.588 -4.886 -9.968 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.518 -4.831 -11.485 1.00 0.00 H new ATOM 0 HD11 ILE A 28 37.728 -6.218 -12.503 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.201 -5.303 -12.482 1.00 0.00 H new ATOM 0 HD13 ILE A 28 37.566 -4.781 -11.466 1.00 0.00 H new ATOM 419 N CYS A 29 34.701 -2.651 -8.797 1.00 0.00 N ATOM 420 CA CYS A 29 33.825 -1.895 -7.867 1.00 0.00 C ATOM 421 C CYS A 29 32.571 -2.736 -7.578 1.00 0.00 C ATOM 422 O CYS A 29 31.820 -3.084 -8.474 1.00 0.00 O ATOM 423 CB CYS A 29 33.467 -0.552 -8.524 1.00 0.00 C ATOM 424 SG CYS A 29 33.582 0.777 -7.318 1.00 0.00 S ATOM 0 H CYS A 29 34.772 -2.266 -9.739 1.00 0.00 H new ATOM 0 HA CYS A 29 34.326 -1.695 -6.920 1.00 0.00 H new ATOM 0 HB2 CYS A 29 34.140 -0.356 -9.358 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.458 -0.596 -8.933 1.00 0.00 H new ATOM 0 HG CYS A 29 32.451 0.889 -6.687 1.00 0.00 H new ATOM 429 N THR A 30 32.343 -3.079 -6.334 1.00 0.00 N ATOM 430 CA THR A 30 31.168 -3.906 -5.993 1.00 0.00 C ATOM 431 C THR A 30 29.978 -3.004 -5.691 1.00 0.00 C ATOM 432 O THR A 30 30.127 -1.830 -5.462 1.00 0.00 O ATOM 433 CB THR A 30 31.501 -4.739 -4.751 1.00 0.00 C ATOM 434 OG1 THR A 30 32.840 -5.195 -4.845 1.00 0.00 O ATOM 435 CG2 THR A 30 30.559 -5.939 -4.664 1.00 0.00 C ATOM 0 H THR A 30 32.930 -2.815 -5.543 1.00 0.00 H new ATOM 0 HA THR A 30 30.919 -4.560 -6.829 1.00 0.00 H new ATOM 0 HB THR A 30 31.380 -4.126 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 30 33.097 -5.631 -4.006 1.00 0.00 H new ATOM 0 HG21 THR A 30 30.800 -6.528 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.529 -5.589 -4.597 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.675 -6.558 -5.554 1.00 0.00 H new ATOM 443 N GLY A 31 28.807 -3.565 -5.665 1.00 0.00 N ATOM 444 CA GLY A 31 27.577 -2.778 -5.347 1.00 0.00 C ATOM 445 C GLY A 31 26.491 -3.070 -6.383 1.00 0.00 C ATOM 446 O GLY A 31 26.657 -3.890 -7.266 1.00 0.00 O ATOM 0 H GLY A 31 28.641 -4.554 -5.853 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.219 -3.034 -4.350 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.808 -1.713 -5.340 1.00 0.00 H new ATOM 450 N GLN A 32 25.373 -2.405 -6.270 1.00 0.00 N ATOM 451 CA GLN A 32 24.259 -2.633 -7.230 1.00 0.00 C ATOM 452 C GLN A 32 24.621 -2.060 -8.601 1.00 0.00 C ATOM 453 O GLN A 32 24.619 -2.758 -9.597 1.00 0.00 O ATOM 454 CB GLN A 32 23.009 -1.928 -6.708 1.00 0.00 C ATOM 455 CG GLN A 32 21.844 -2.178 -7.666 1.00 0.00 C ATOM 456 CD GLN A 32 20.554 -1.616 -7.067 1.00 0.00 C ATOM 457 OE1 GLN A 32 20.478 -1.362 -5.882 1.00 0.00 O ATOM 458 NE2 GLN A 32 19.529 -1.408 -7.848 1.00 0.00 N ATOM 0 H GLN A 32 25.184 -1.709 -5.548 1.00 0.00 H new ATOM 0 HA GLN A 32 24.079 -3.704 -7.328 1.00 0.00 H new ATOM 0 HB2 GLN A 32 22.760 -2.296 -5.713 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.194 -0.858 -6.615 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.045 -1.707 -8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 32 21.735 -3.247 -7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 32 19.594 -1.622 -8.843 1.00 0.00 H new ATOM 0 HE22 GLN A 32 18.663 -1.032 -7.463 1.00 0.00 H new ATOM 467 N ASP A 33 24.922 -0.785 -8.654 1.00 0.00 N ATOM 468 CA ASP A 33 25.282 -0.131 -9.950 1.00 0.00 C ATOM 469 C ASP A 33 26.747 0.311 -9.903 1.00 0.00 C ATOM 470 O ASP A 33 27.145 1.257 -10.554 1.00 0.00 O ATOM 471 CB ASP A 33 24.381 1.085 -10.170 1.00 0.00 C ATOM 472 CG ASP A 33 24.651 1.674 -11.556 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.342 1.028 -12.326 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.161 2.758 -11.822 1.00 0.00 O ATOM 0 H ASP A 33 24.933 -0.164 -7.845 1.00 0.00 H new ATOM 0 HA ASP A 33 25.144 -0.835 -10.770 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.334 0.796 -10.084 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.569 1.835 -9.401 1.00 0.00 H new ATOM 479 N CYS A 34 27.550 -0.373 -9.135 1.00 0.00 N ATOM 480 CA CYS A 34 28.992 -0.012 -9.035 1.00 0.00 C ATOM 481 C CYS A 34 29.723 -0.539 -10.278 1.00 0.00 C ATOM 482 O CYS A 34 29.991 0.191 -11.214 1.00 0.00 O ATOM 483 CB CYS A 34 29.572 -0.663 -7.762 1.00 0.00 C ATOM 484 SG CYS A 34 30.008 0.604 -6.558 1.00 0.00 S ATOM 0 H CYS A 34 27.266 -1.172 -8.568 1.00 0.00 H new ATOM 0 HA CYS A 34 29.116 1.069 -8.980 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.843 -1.349 -7.331 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.453 -1.253 -8.015 1.00 0.00 H new ATOM 0 HG CYS A 34 30.700 1.537 -7.141 1.00 0.00 H new ATOM 489 N GLY A 35 30.050 -1.803 -10.279 1.00 0.00 N ATOM 490 CA GLY A 35 30.761 -2.388 -11.442 1.00 0.00 C ATOM 491 C GLY A 35 32.116 -1.706 -11.586 1.00 0.00 C ATOM 492 O GLY A 35 32.957 -1.832 -10.736 1.00 0.00 O ATOM 0 H GLY A 35 29.853 -2.455 -9.520 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.892 -3.461 -11.303 1.00 0.00 H new ATOM 0 HA3 GLY A 35 30.173 -2.254 -12.350 1.00 0.00 H new ATOM 496 N LEU A 36 32.316 -0.991 -12.659 1.00 0.00 N ATOM 497 CA LEU A 36 33.611 -0.279 -12.891 1.00 0.00 C ATOM 498 C LEU A 36 34.810 -1.155 -12.505 1.00 0.00 C ATOM 499 O LEU A 36 34.965 -1.602 -11.371 1.00 0.00 O ATOM 500 CB LEU A 36 33.629 1.028 -12.095 1.00 0.00 C ATOM 501 CG LEU A 36 32.632 2.022 -12.710 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.414 3.181 -11.733 1.00 0.00 C ATOM 503 CD2 LEU A 36 33.159 2.572 -14.055 1.00 0.00 C ATOM 0 H LEU A 36 31.626 -0.866 -13.400 1.00 0.00 H new ATOM 0 HA LEU A 36 33.694 -0.058 -13.955 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.370 0.835 -11.054 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.632 1.454 -12.100 1.00 0.00 H new ATOM 0 HG LEU A 36 31.691 1.505 -12.897 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.707 3.891 -12.163 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.016 2.796 -10.794 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.363 3.682 -11.546 1.00 0.00 H new ATOM 0 HD21 LEU A 36 32.435 3.273 -14.470 1.00 0.00 H new ATOM 0 HD22 LEU A 36 34.108 3.083 -13.892 1.00 0.00 H new ATOM 0 HD23 LEU A 36 33.306 1.748 -14.753 1.00 0.00 H new ATOM 515 N ALA A 37 35.677 -1.404 -13.458 1.00 0.00 N ATOM 516 CA ALA A 37 36.869 -2.248 -13.183 1.00 0.00 C ATOM 517 C ALA A 37 38.115 -1.378 -13.131 1.00 0.00 C ATOM 518 O ALA A 37 38.342 -0.524 -13.985 1.00 0.00 O ATOM 519 CB ALA A 37 37.010 -3.287 -14.289 1.00 0.00 C ATOM 0 H ALA A 37 35.605 -1.056 -14.414 1.00 0.00 H new ATOM 0 HA ALA A 37 36.749 -2.750 -12.223 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.883 -3.910 -14.094 1.00 0.00 H new ATOM 0 HB2 ALA A 37 36.117 -3.912 -14.317 1.00 0.00 H new ATOM 0 HB3 ALA A 37 37.131 -2.783 -15.248 1.00 0.00 H new ATOM 525 N TYR A 38 38.922 -1.597 -12.113 1.00 0.00 N ATOM 526 CA TYR A 38 40.174 -0.812 -11.942 1.00 0.00 C ATOM 527 C TYR A 38 41.389 -1.758 -12.049 1.00 0.00 C ATOM 528 O TYR A 38 41.628 -2.563 -11.153 1.00 0.00 O ATOM 529 CB TYR A 38 40.169 -0.154 -10.564 1.00 0.00 C ATOM 530 CG TYR A 38 38.790 0.380 -10.284 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.277 1.428 -11.056 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.021 -0.174 -9.256 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.996 1.927 -10.796 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.742 0.322 -8.995 1.00 0.00 C ATOM 535 CZ TYR A 38 36.227 1.373 -9.765 1.00 0.00 C ATOM 536 OH TYR A 38 34.963 1.861 -9.506 1.00 0.00 O ATOM 0 H TYR A 38 38.756 -2.297 -11.390 1.00 0.00 H new ATOM 0 HA TYR A 38 40.236 -0.047 -12.716 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.456 -0.877 -9.800 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.900 0.654 -10.529 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.870 1.852 -11.853 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.416 -0.986 -8.664 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.601 2.738 -11.389 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.150 -0.105 -8.199 1.00 0.00 H new ATOM 0 HH TYR A 38 34.693 1.605 -8.600 1.00 0.00 H new ATOM 546 N PRO A 39 42.150 -1.679 -13.125 1.00 0.00 N ATOM 547 CA PRO A 39 43.346 -2.541 -13.325 1.00 0.00 C ATOM 548 C PRO A 39 44.567 -2.031 -12.554 1.00 0.00 C ATOM 549 O PRO A 39 44.628 -0.889 -12.142 1.00 0.00 O ATOM 550 CB PRO A 39 43.577 -2.488 -14.838 1.00 0.00 C ATOM 551 CG PRO A 39 43.067 -1.146 -15.260 1.00 0.00 C ATOM 552 CD PRO A 39 41.959 -0.764 -14.267 1.00 0.00 C ATOM 0 HA PRO A 39 43.192 -3.553 -12.951 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.633 -2.603 -15.080 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.044 -3.291 -15.347 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.868 -0.407 -15.250 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.679 -1.182 -16.278 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.045 0.278 -13.959 1.00 0.00 H new ATOM 0 HD3 PRO A 39 40.971 -0.885 -14.710 1.00 0.00 H new ATOM 560 N VAL A 40 45.538 -2.881 -12.354 1.00 0.00 N ATOM 561 CA VAL A 40 46.760 -2.468 -11.611 1.00 0.00 C ATOM 562 C VAL A 40 47.837 -2.041 -12.590 1.00 0.00 C ATOM 563 O VAL A 40 48.100 -2.717 -13.567 1.00 0.00 O ATOM 564 CB VAL A 40 47.272 -3.637 -10.778 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.561 -3.226 -10.053 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.204 -4.026 -9.754 1.00 0.00 C ATOM 0 H VAL A 40 45.536 -3.849 -12.676 1.00 0.00 H new ATOM 0 HA VAL A 40 46.513 -1.632 -10.956 1.00 0.00 H new ATOM 0 HB VAL A 40 47.484 -4.487 -11.426 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.926 -4.063 -9.458 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.317 -2.945 -10.786 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.356 -2.378 -9.400 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.563 -4.862 -9.154 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.996 -3.176 -9.104 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.291 -4.318 -10.273 1.00 0.00 H new ATOM 576 N ARG A 41 48.463 -0.916 -12.344 1.00 0.00 N ATOM 577 CA ARG A 41 49.528 -0.434 -13.271 1.00 0.00 C ATOM 578 C ARG A 41 50.900 -0.640 -12.633 1.00 0.00 C ATOM 579 O ARG A 41 51.275 0.050 -11.712 1.00 0.00 O ATOM 580 CB ARG A 41 49.309 1.051 -13.553 1.00 0.00 C ATOM 581 CG ARG A 41 50.352 1.554 -14.563 1.00 0.00 C ATOM 582 CD ARG A 41 50.183 0.829 -15.907 1.00 0.00 C ATOM 583 NE ARG A 41 50.690 1.690 -17.002 1.00 0.00 N ATOM 584 CZ ARG A 41 50.738 1.229 -18.220 1.00 0.00 C ATOM 585 NH1 ARG A 41 50.336 0.012 -18.474 1.00 0.00 N ATOM 586 NH2 ARG A 41 51.187 1.982 -19.180 1.00 0.00 N ATOM 0 H ARG A 41 48.281 -0.313 -11.542 1.00 0.00 H new ATOM 0 HA ARG A 41 49.483 -0.996 -14.204 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.305 1.211 -13.945 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.384 1.620 -12.627 1.00 0.00 H new ATOM 0 HG2 ARG A 41 50.242 2.629 -14.705 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.356 1.385 -14.174 1.00 0.00 H new ATOM 0 HD2 ARG A 41 50.726 -0.116 -15.893 1.00 0.00 H new ATOM 0 HD3 ARG A 41 49.132 0.591 -16.074 1.00 0.00 H new ATOM 0 HE ARG A 41 51.001 2.641 -16.803 1.00 0.00 H new ATOM 0 HH11 ARG A 41 49.985 -0.577 -17.719 1.00 0.00 H new ATOM 0 HH12 ARG A 41 50.373 -0.349 -19.427 1.00 0.00 H new ATOM 0 HH21 ARG A 41 51.501 2.932 -18.979 1.00 0.00 H new ATOM 0 HH22 ARG A 41 51.225 1.623 -20.134 1.00 0.00 H new ATOM 600 N ASP A 42 51.651 -1.583 -13.132 1.00 0.00 N ATOM 601 CA ASP A 42 53.010 -1.846 -12.576 1.00 0.00 C ATOM 602 C ASP A 42 52.909 -2.107 -11.071 1.00 0.00 C ATOM 603 O ASP A 42 53.765 -1.719 -10.298 1.00 0.00 O ATOM 604 CB ASP A 42 53.925 -0.646 -12.850 1.00 0.00 C ATOM 605 CG ASP A 42 54.245 -0.595 -14.345 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.009 -1.588 -15.014 1.00 0.00 O ATOM 607 OD2 ASP A 42 54.713 0.436 -14.798 1.00 0.00 O ATOM 0 H ASP A 42 51.380 -2.188 -13.907 1.00 0.00 H new ATOM 0 HA ASP A 42 53.435 -2.726 -13.058 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.438 0.278 -12.537 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.844 -0.734 -12.271 1.00 0.00 H new ATOM 612 N GLY A 43 51.869 -2.773 -10.653 1.00 0.00 N ATOM 613 CA GLY A 43 51.705 -3.073 -9.203 1.00 0.00 C ATOM 614 C GLY A 43 51.061 -1.876 -8.508 1.00 0.00 C ATOM 615 O GLY A 43 50.921 -1.850 -7.304 1.00 0.00 O ATOM 0 H GLY A 43 51.124 -3.123 -11.255 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.086 -3.960 -9.072 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.674 -3.291 -8.753 1.00 0.00 H new ATOM 619 N ILE A 44 50.674 -0.878 -9.265 1.00 0.00 N ATOM 620 CA ILE A 44 50.042 0.331 -8.665 1.00 0.00 C ATOM 621 C ILE A 44 48.550 0.379 -9.043 1.00 0.00 C ATOM 622 O ILE A 44 48.211 0.705 -10.167 1.00 0.00 O ATOM 623 CB ILE A 44 50.735 1.579 -9.199 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.246 1.376 -9.102 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.326 2.781 -8.338 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.962 2.649 -9.545 1.00 0.00 C ATOM 0 H ILE A 44 50.771 -0.852 -10.280 1.00 0.00 H new ATOM 0 HA ILE A 44 50.140 0.289 -7.580 1.00 0.00 H new ATOM 0 HB ILE A 44 50.450 1.758 -10.236 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.525 1.127 -8.078 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.552 0.538 -9.728 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.817 3.680 -8.712 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.245 2.911 -8.385 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.626 2.607 -7.305 1.00 0.00 H new ATOM 0 HD11 ILE A 44 54.040 2.503 -9.475 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.693 2.878 -10.576 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.665 3.476 -8.900 1.00 0.00 H new ATOM 638 N PRO A 45 47.663 0.065 -8.118 1.00 0.00 N ATOM 639 CA PRO A 45 46.191 0.095 -8.376 1.00 0.00 C ATOM 640 C PRO A 45 45.731 1.440 -8.963 1.00 0.00 C ATOM 641 O PRO A 45 46.106 2.496 -8.496 1.00 0.00 O ATOM 642 CB PRO A 45 45.570 -0.130 -6.985 1.00 0.00 C ATOM 643 CG PRO A 45 46.620 -0.849 -6.201 1.00 0.00 C ATOM 644 CD PRO A 45 47.964 -0.373 -6.745 1.00 0.00 C ATOM 0 HA PRO A 45 45.893 -0.654 -9.110 1.00 0.00 H new ATOM 0 HB2 PRO A 45 45.305 0.817 -6.514 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.656 -0.719 -7.052 1.00 0.00 H new ATOM 0 HG2 PRO A 45 46.531 -0.627 -5.138 1.00 0.00 H new ATOM 0 HG3 PRO A 45 46.516 -1.928 -6.311 1.00 0.00 H new ATOM 0 HD2 PRO A 45 48.370 0.443 -6.147 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.704 -1.174 -6.735 1.00 0.00 H new ATOM 652 N VAL A 46 44.921 1.400 -9.986 1.00 0.00 N ATOM 653 CA VAL A 46 44.436 2.662 -10.604 1.00 0.00 C ATOM 654 C VAL A 46 43.152 3.112 -9.904 1.00 0.00 C ATOM 655 O VAL A 46 42.073 2.635 -10.192 1.00 0.00 O ATOM 656 CB VAL A 46 44.160 2.417 -12.085 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.665 3.707 -12.741 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.452 1.959 -12.765 1.00 0.00 C ATOM 0 H VAL A 46 44.575 0.544 -10.420 1.00 0.00 H new ATOM 0 HA VAL A 46 45.191 3.441 -10.498 1.00 0.00 H new ATOM 0 HB VAL A 46 43.395 1.648 -12.191 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.470 3.526 -13.798 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.747 4.034 -12.253 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.425 4.482 -12.640 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.263 1.782 -13.824 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.214 2.731 -12.657 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.801 1.037 -12.300 1.00 0.00 H new ATOM 668 N LEU A 47 43.266 4.024 -8.978 1.00 0.00 N ATOM 669 CA LEU A 47 42.065 4.509 -8.242 1.00 0.00 C ATOM 670 C LEU A 47 41.490 5.731 -8.957 1.00 0.00 C ATOM 671 O LEU A 47 40.935 6.619 -8.339 1.00 0.00 O ATOM 672 CB LEU A 47 42.476 4.888 -6.819 1.00 0.00 C ATOM 673 CG LEU A 47 43.212 3.709 -6.175 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.648 4.091 -4.759 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.287 2.481 -6.122 1.00 0.00 C ATOM 0 H LEU A 47 44.146 4.457 -8.698 1.00 0.00 H new ATOM 0 HA LEU A 47 41.307 3.726 -8.208 1.00 0.00 H new ATOM 0 HB2 LEU A 47 43.119 5.768 -6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.596 5.148 -6.231 1.00 0.00 H new ATOM 0 HG LEU A 47 44.092 3.465 -6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 47 44.172 3.252 -4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.313 4.953 -4.803 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.770 4.340 -4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.817 1.646 -5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.402 2.718 -5.532 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.987 2.208 -7.134 1.00 0.00 H new ATOM 687 N LEU A 48 41.626 5.783 -10.263 1.00 0.00 N ATOM 688 CA LEU A 48 41.094 6.944 -11.037 1.00 0.00 C ATOM 689 C LEU A 48 39.915 6.490 -11.896 1.00 0.00 C ATOM 690 O LEU A 48 39.997 5.547 -12.659 1.00 0.00 O ATOM 691 CB LEU A 48 42.204 7.507 -11.927 1.00 0.00 C ATOM 692 CG LEU A 48 43.409 7.894 -11.061 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.530 8.421 -11.962 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.003 8.976 -10.043 1.00 0.00 C ATOM 0 H LEU A 48 42.085 5.066 -10.825 1.00 0.00 H new ATOM 0 HA LEU A 48 40.754 7.719 -10.351 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.500 6.766 -12.670 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.840 8.378 -12.473 1.00 0.00 H new ATOM 0 HG LEU A 48 43.760 7.017 -10.518 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.389 8.697 -11.350 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.823 7.645 -12.670 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.177 9.296 -12.508 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.866 9.244 -9.433 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.646 9.859 -10.573 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.210 8.592 -9.401 1.00 0.00 H new ATOM 706 N VAL A 49 38.810 7.165 -11.761 1.00 0.00 N ATOM 707 CA VAL A 49 37.599 6.804 -12.544 1.00 0.00 C ATOM 708 C VAL A 49 37.867 7.022 -14.034 1.00 0.00 C ATOM 709 O VAL A 49 37.441 6.257 -14.876 1.00 0.00 O ATOM 710 CB VAL A 49 36.434 7.682 -12.100 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.149 7.206 -12.781 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.275 7.595 -10.580 1.00 0.00 C ATOM 0 H VAL A 49 38.693 7.961 -11.134 1.00 0.00 H new ATOM 0 HA VAL A 49 37.353 5.756 -12.374 1.00 0.00 H new ATOM 0 HB VAL A 49 36.631 8.716 -12.381 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.316 7.833 -12.464 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.264 7.274 -13.863 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.951 6.171 -12.502 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.442 8.223 -10.265 1.00 0.00 H new ATOM 0 HG22 VAL A 49 36.079 6.562 -10.293 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.191 7.938 -10.098 1.00 0.00 H new ATOM 722 N ASP A 50 38.551 8.084 -14.363 1.00 0.00 N ATOM 723 CA ASP A 50 38.834 8.384 -15.796 1.00 0.00 C ATOM 724 C ASP A 50 39.612 7.227 -16.428 1.00 0.00 C ATOM 725 O ASP A 50 39.423 6.901 -17.583 1.00 0.00 O ATOM 726 CB ASP A 50 39.674 9.656 -15.882 1.00 0.00 C ATOM 727 CG ASP A 50 39.941 9.994 -17.349 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.575 9.197 -18.197 1.00 0.00 O ATOM 729 OD2 ASP A 50 40.516 11.040 -17.599 1.00 0.00 O ATOM 0 H ASP A 50 38.928 8.760 -13.698 1.00 0.00 H new ATOM 0 HA ASP A 50 37.893 8.518 -16.329 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.153 10.482 -15.397 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.617 9.518 -15.352 1.00 0.00 H new ATOM 734 N GLU A 51 40.491 6.610 -15.688 1.00 0.00 N ATOM 735 CA GLU A 51 41.281 5.481 -16.256 1.00 0.00 C ATOM 736 C GLU A 51 40.543 4.164 -15.992 1.00 0.00 C ATOM 737 O GLU A 51 40.899 3.124 -16.508 1.00 0.00 O ATOM 738 CB GLU A 51 42.643 5.444 -15.572 1.00 0.00 C ATOM 739 CG GLU A 51 43.444 6.687 -15.964 1.00 0.00 C ATOM 740 CD GLU A 51 44.778 6.705 -15.214 1.00 0.00 C ATOM 741 OE1 GLU A 51 45.035 5.765 -14.478 1.00 0.00 O ATOM 742 OE2 GLU A 51 45.521 7.656 -15.390 1.00 0.00 O ATOM 0 H GLU A 51 40.697 6.838 -14.715 1.00 0.00 H new ATOM 0 HA GLU A 51 41.408 5.616 -17.330 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.518 5.405 -14.490 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.184 4.543 -15.863 1.00 0.00 H new ATOM 0 HG2 GLU A 51 43.621 6.692 -17.039 1.00 0.00 H new ATOM 0 HG3 GLU A 51 42.874 7.586 -15.731 1.00 0.00 H new ATOM 749 N ALA A 52 39.515 4.203 -15.188 1.00 0.00 N ATOM 750 CA ALA A 52 38.756 2.956 -14.882 1.00 0.00 C ATOM 751 C ALA A 52 38.167 2.377 -16.165 1.00 0.00 C ATOM 752 O ALA A 52 37.829 3.101 -17.086 1.00 0.00 O ATOM 753 CB ALA A 52 37.625 3.270 -13.911 1.00 0.00 C ATOM 0 H ALA A 52 39.168 5.045 -14.729 1.00 0.00 H new ATOM 0 HA ALA A 52 39.435 2.230 -14.434 1.00 0.00 H new ATOM 0 HB1 ALA A 52 37.072 2.357 -13.689 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.040 3.676 -12.989 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.953 4.001 -14.360 1.00 0.00 H new ATOM 759 N ARG A 53 38.039 1.071 -16.230 1.00 0.00 N ATOM 760 CA ARG A 53 37.471 0.425 -17.453 1.00 0.00 C ATOM 761 C ARG A 53 36.110 -0.184 -17.138 1.00 0.00 C ATOM 762 O ARG A 53 35.893 -0.766 -16.085 1.00 0.00 O ATOM 763 CB ARG A 53 38.431 -0.656 -17.941 1.00 0.00 C ATOM 764 CG ARG A 53 39.634 0.006 -18.621 1.00 0.00 C ATOM 765 CD ARG A 53 40.649 -1.065 -19.012 1.00 0.00 C ATOM 766 NE ARG A 53 41.744 -0.448 -19.812 1.00 0.00 N ATOM 767 CZ ARG A 53 42.671 0.266 -19.232 1.00 0.00 C ATOM 768 NH1 ARG A 53 42.637 0.461 -17.945 1.00 0.00 N ATOM 769 NH2 ARG A 53 43.631 0.783 -19.945 1.00 0.00 N ATOM 0 H ARG A 53 38.305 0.426 -15.486 1.00 0.00 H new ATOM 0 HA ARG A 53 37.342 1.174 -18.234 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.764 -1.269 -17.103 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.924 -1.321 -18.640 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.309 0.555 -19.505 1.00 0.00 H new ATOM 0 HG3 ARG A 53 40.094 0.729 -17.948 1.00 0.00 H new ATOM 0 HD2 ARG A 53 41.059 -1.536 -18.118 1.00 0.00 H new ATOM 0 HD3 ARG A 53 40.161 -1.850 -19.590 1.00 0.00 H new ATOM 0 HE ARG A 53 41.770 -0.585 -20.822 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.885 0.056 -17.387 1.00 0.00 H new ATOM 0 HH12 ARG A 53 43.362 1.019 -17.494 1.00 0.00 H new ATOM 0 HH21 ARG A 53 43.657 0.630 -20.953 1.00 0.00 H new ATOM 0 HH22 ARG A 53 44.357 1.341 -19.495 1.00 0.00 H new ATOM 783 N ARG A 54 35.186 -0.041 -18.046 1.00 0.00 N ATOM 784 CA ARG A 54 33.827 -0.592 -17.820 1.00 0.00 C ATOM 785 C ARG A 54 33.832 -2.104 -18.116 1.00 0.00 C ATOM 786 O ARG A 54 34.681 -2.592 -18.837 1.00 0.00 O ATOM 787 CB ARG A 54 32.815 0.127 -18.738 1.00 0.00 C ATOM 788 CG ARG A 54 33.522 0.640 -19.996 1.00 0.00 C ATOM 789 CD ARG A 54 32.481 1.017 -21.049 1.00 0.00 C ATOM 790 NE ARG A 54 33.154 1.684 -22.193 1.00 0.00 N ATOM 791 CZ ARG A 54 32.452 2.325 -23.088 1.00 0.00 C ATOM 792 NH1 ARG A 54 31.154 2.384 -22.980 1.00 0.00 N ATOM 793 NH2 ARG A 54 33.051 2.905 -24.089 1.00 0.00 N ATOM 0 H ARG A 54 35.317 0.436 -18.938 1.00 0.00 H new ATOM 0 HA ARG A 54 33.535 -0.432 -16.782 1.00 0.00 H new ATOM 0 HB2 ARG A 54 32.013 -0.557 -19.015 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.355 0.959 -18.205 1.00 0.00 H new ATOM 0 HG2 ARG A 54 34.138 1.506 -19.752 1.00 0.00 H new ATOM 0 HG3 ARG A 54 34.190 -0.126 -20.388 1.00 0.00 H new ATOM 0 HD2 ARG A 54 31.955 0.126 -21.392 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.733 1.681 -20.615 1.00 0.00 H new ATOM 0 HE ARG A 54 34.169 1.641 -22.280 1.00 0.00 H new ATOM 0 HH11 ARG A 54 30.686 1.929 -22.196 1.00 0.00 H new ATOM 0 HH12 ARG A 54 30.606 2.885 -23.680 1.00 0.00 H new ATOM 0 HH21 ARG A 54 34.066 2.858 -24.172 1.00 0.00 H new ATOM 0 HH22 ARG A 54 32.504 3.406 -24.789 1.00 0.00 H new ATOM 807 N PRO A 55 32.879 -2.835 -17.583 1.00 0.00 N ATOM 808 CA PRO A 55 32.778 -4.307 -17.819 1.00 0.00 C ATOM 809 C PRO A 55 32.861 -4.675 -19.310 1.00 0.00 C ATOM 810 O PRO A 55 32.306 -4.011 -20.166 1.00 0.00 O ATOM 811 CB PRO A 55 31.391 -4.677 -17.253 1.00 0.00 C ATOM 812 CG PRO A 55 31.057 -3.607 -16.257 1.00 0.00 C ATOM 813 CD PRO A 55 31.819 -2.344 -16.679 1.00 0.00 C ATOM 0 HA PRO A 55 33.602 -4.843 -17.348 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.644 -4.720 -18.046 1.00 0.00 H new ATOM 0 HB3 PRO A 55 31.411 -5.659 -16.780 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.983 -3.421 -16.238 1.00 0.00 H new ATOM 0 HG3 PRO A 55 31.346 -3.913 -15.251 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.163 -1.635 -17.185 1.00 0.00 H new ATOM 0 HD3 PRO A 55 32.241 -1.828 -15.816 1.00 0.00 H new