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 45:sc= -5.58! USER MOD Set 1.2: A 16 CYS SG : rot 152:sc= -0.256 USER MOD Set 1.3: A 29 CYS SG : rot -65:sc= 2.35 USER MOD Set 1.4: A 34 CYS SG : rot -81:sc= -8.29! USER MOD Set 1.5: A 38 TYR OH : rot 14:sc= -0.618! USER MOD Single : A 17 HIS : no HE2:sc= -0.713 K(o=-0.71,f=-1.7!) USER MOD Single : A 30 THR OG1 : rot -96:sc= -2.63! USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 37.302 1.484 -0.794 1.00 0.00 N ATOM 177 CA ALA A 12 36.035 2.056 -1.326 1.00 0.00 C ATOM 178 C ALA A 12 36.308 2.801 -2.628 1.00 0.00 C ATOM 179 O ALA A 12 37.402 3.270 -2.882 1.00 0.00 O ATOM 180 CB ALA A 12 35.440 3.020 -0.306 1.00 0.00 C ATOM 0 HA ALA A 12 35.331 1.246 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.512 3.437 -0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.234 2.486 0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 12 36.147 3.826 -0.112 1.00 0.00 H new ATOM 186 N CYS A 13 35.311 2.895 -3.459 1.00 0.00 N ATOM 187 CA CYS A 13 35.483 3.583 -4.765 1.00 0.00 C ATOM 188 C CYS A 13 35.535 5.104 -4.558 1.00 0.00 C ATOM 189 O CYS A 13 34.925 5.637 -3.649 1.00 0.00 O ATOM 190 CB CYS A 13 34.305 3.231 -5.701 1.00 0.00 C ATOM 191 SG CYS A 13 33.519 1.717 -5.122 1.00 0.00 S ATOM 0 H CYS A 13 34.377 2.522 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 13 36.418 3.251 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.582 4.047 -5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.663 3.101 -6.722 1.00 0.00 H new ATOM 0 HG CYS A 13 33.372 1.771 -3.832 1.00 0.00 H new ATOM 196 N PRO A 14 36.239 5.797 -5.415 1.00 0.00 N ATOM 197 CA PRO A 14 36.358 7.279 -5.348 1.00 0.00 C ATOM 198 C PRO A 14 35.060 7.960 -5.775 1.00 0.00 C ATOM 199 O PRO A 14 34.889 9.146 -5.606 1.00 0.00 O ATOM 200 CB PRO A 14 37.487 7.592 -6.342 1.00 0.00 C ATOM 201 CG PRO A 14 37.451 6.469 -7.328 1.00 0.00 C ATOM 202 CD PRO A 14 36.999 5.242 -6.550 1.00 0.00 C ATOM 0 HA PRO A 14 36.561 7.638 -4.339 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.328 8.553 -6.831 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.453 7.646 -5.839 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.763 6.689 -8.144 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.433 6.309 -7.773 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.379 4.587 -7.163 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.849 4.650 -6.210 1.00 0.00 H new ATOM 210 N ALA A 15 34.153 7.212 -6.336 1.00 0.00 N ATOM 211 CA ALA A 15 32.857 7.796 -6.795 1.00 0.00 C ATOM 212 C ALA A 15 31.703 6.927 -6.298 1.00 0.00 C ATOM 213 O ALA A 15 30.772 7.405 -5.686 1.00 0.00 O ATOM 214 CB ALA A 15 32.831 7.826 -8.327 1.00 0.00 C ATOM 0 H ALA A 15 34.253 6.210 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 15 32.755 8.807 -6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 15 31.887 8.252 -8.667 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.657 8.436 -8.693 1.00 0.00 H new ATOM 0 HB3 ALA A 15 32.931 6.811 -8.713 1.00 0.00 H new ATOM 220 N CYS A 16 31.753 5.657 -6.575 1.00 0.00 N ATOM 221 CA CYS A 16 30.654 4.743 -6.146 1.00 0.00 C ATOM 222 C CYS A 16 30.638 4.655 -4.617 1.00 0.00 C ATOM 223 O CYS A 16 29.615 4.407 -4.011 1.00 0.00 O ATOM 224 CB CYS A 16 30.884 3.334 -6.746 1.00 0.00 C ATOM 225 SG CYS A 16 32.129 3.410 -8.055 1.00 0.00 S ATOM 0 H CYS A 16 32.513 5.206 -7.084 1.00 0.00 H new ATOM 0 HA CYS A 16 29.699 5.131 -6.499 1.00 0.00 H new ATOM 0 HB2 CYS A 16 31.208 2.646 -5.965 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.948 2.944 -7.146 1.00 0.00 H new ATOM 0 HG CYS A 16 32.742 2.267 -8.138 1.00 0.00 H new ATOM 230 N HIS A 17 31.780 4.818 -4.007 1.00 0.00 N ATOM 231 CA HIS A 17 31.877 4.724 -2.526 1.00 0.00 C ATOM 232 C HIS A 17 31.505 3.308 -2.087 1.00 0.00 C ATOM 233 O HIS A 17 31.539 2.977 -0.921 1.00 0.00 O ATOM 234 CB HIS A 17 30.930 5.736 -1.879 1.00 0.00 C ATOM 235 CG HIS A 17 31.298 5.905 -0.434 1.00 0.00 C ATOM 236 ND1 HIS A 17 30.774 5.092 0.562 1.00 0.00 N ATOM 237 CD2 HIS A 17 32.143 6.780 0.200 1.00 0.00 C ATOM 238 CE1 HIS A 17 31.304 5.491 1.731 1.00 0.00 C ATOM 239 NE2 HIS A 17 32.144 6.516 1.564 1.00 0.00 N ATOM 0 H HIS A 17 32.662 5.015 -4.481 1.00 0.00 H new ATOM 0 HA HIS A 17 32.897 4.946 -2.212 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.993 6.693 -2.397 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.899 5.394 -1.966 1.00 0.00 H new ATOM 0 HD1 HIS A 17 30.108 4.331 0.431 1.00 0.00 H new ATOM 0 HD2 HIS A 17 32.718 7.554 -0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 17 31.079 5.039 2.686 1.00 0.00 H new ATOM 247 N ALA A 18 31.155 2.472 -3.021 1.00 0.00 N ATOM 248 CA ALA A 18 30.778 1.070 -2.681 1.00 0.00 C ATOM 249 C ALA A 18 32.048 0.237 -2.455 1.00 0.00 C ATOM 250 O ALA A 18 33.147 0.668 -2.745 1.00 0.00 O ATOM 251 CB ALA A 18 29.949 0.486 -3.853 1.00 0.00 C ATOM 0 H ALA A 18 31.113 2.700 -4.014 1.00 0.00 H new ATOM 0 HA ALA A 18 30.183 1.047 -1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.664 -0.540 -3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.052 1.087 -3.999 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.547 0.500 -4.764 1.00 0.00 H new ATOM 257 N PRO A 19 31.891 -0.955 -1.941 1.00 0.00 N ATOM 258 CA PRO A 19 33.036 -1.868 -1.684 1.00 0.00 C ATOM 259 C PRO A 19 33.673 -2.388 -2.980 1.00 0.00 C ATOM 260 O PRO A 19 33.038 -2.491 -4.026 1.00 0.00 O ATOM 261 CB PRO A 19 32.417 -3.013 -0.868 1.00 0.00 C ATOM 262 CG PRO A 19 30.977 -3.020 -1.257 1.00 0.00 C ATOM 263 CD PRO A 19 30.609 -1.568 -1.539 1.00 0.00 C ATOM 0 HA PRO A 19 33.849 -1.364 -1.162 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.894 -3.966 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.537 -2.846 0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 19 30.814 -3.642 -2.137 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.359 -3.431 -0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.862 -1.490 -2.329 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.192 -1.082 -0.657 1.00 0.00 H new ATOM 271 N LEU A 20 34.933 -2.717 -2.910 1.00 0.00 N ATOM 272 CA LEU A 20 35.651 -3.232 -4.114 1.00 0.00 C ATOM 273 C LEU A 20 35.999 -4.697 -3.915 1.00 0.00 C ATOM 274 O LEU A 20 36.161 -5.170 -2.809 1.00 0.00 O ATOM 275 CB LEU A 20 36.938 -2.432 -4.317 1.00 0.00 C ATOM 276 CG LEU A 20 36.611 -0.936 -4.340 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.912 -0.132 -4.403 1.00 0.00 C ATOM 278 CD2 LEU A 20 35.751 -0.611 -5.569 1.00 0.00 C ATOM 0 H LEU A 20 35.501 -2.651 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 20 35.009 -3.127 -4.989 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.644 -2.649 -3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.417 -2.725 -5.251 1.00 0.00 H new ATOM 0 HG LEU A 20 36.061 -0.674 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.681 0.933 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.522 -0.358 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.461 -0.398 -5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.521 0.454 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.297 -0.874 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 20 34.823 -1.182 -5.525 1.00 0.00 H new ATOM 290 N GLU A 21 36.107 -5.414 -4.999 1.00 0.00 N ATOM 291 CA GLU A 21 36.444 -6.870 -4.930 1.00 0.00 C ATOM 292 C GLU A 21 37.635 -7.166 -5.834 1.00 0.00 C ATOM 293 O GLU A 21 37.758 -6.646 -6.931 1.00 0.00 O ATOM 294 CB GLU A 21 35.233 -7.690 -5.381 1.00 0.00 C ATOM 295 CG GLU A 21 34.172 -7.669 -4.279 1.00 0.00 C ATOM 296 CD GLU A 21 34.662 -8.487 -3.082 1.00 0.00 C ATOM 297 OE1 GLU A 21 35.538 -9.316 -3.273 1.00 0.00 O ATOM 298 OE2 GLU A 21 34.165 -8.259 -1.993 1.00 0.00 O ATOM 0 H GLU A 21 35.975 -5.051 -5.943 1.00 0.00 H new ATOM 0 HA GLU A 21 36.702 -7.137 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.824 -7.279 -6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.533 -8.716 -5.594 1.00 0.00 H new ATOM 0 HG2 GLU A 21 33.970 -6.642 -3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.235 -8.080 -4.654 1.00 0.00 H new ATOM 305 N GLU A 22 38.519 -7.997 -5.360 1.00 0.00 N ATOM 306 CA GLU A 22 39.731 -8.354 -6.148 1.00 0.00 C ATOM 307 C GLU A 22 39.407 -9.477 -7.117 1.00 0.00 C ATOM 308 O GLU A 22 38.878 -10.505 -6.745 1.00 0.00 O ATOM 309 CB GLU A 22 40.841 -8.803 -5.197 1.00 0.00 C ATOM 310 CG GLU A 22 41.339 -7.597 -4.401 1.00 0.00 C ATOM 311 CD GLU A 22 42.328 -8.051 -3.330 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.593 -9.240 -3.262 1.00 0.00 O ATOM 313 OE2 GLU A 22 42.806 -7.201 -2.599 1.00 0.00 O ATOM 0 H GLU A 22 38.453 -8.450 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 22 40.062 -7.482 -6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.468 -9.572 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.662 -9.246 -5.761 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.818 -6.882 -5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.497 -7.085 -3.936 1.00 0.00 H new ATOM 320 N ARG A 23 39.736 -9.280 -8.367 1.00 0.00 N ATOM 321 CA ARG A 23 39.464 -10.330 -9.399 1.00 0.00 C ATOM 322 C ARG A 23 40.756 -10.672 -10.103 1.00 0.00 C ATOM 323 O ARG A 23 41.672 -9.881 -10.117 1.00 0.00 O ATOM 324 CB ARG A 23 38.463 -9.800 -10.414 1.00 0.00 C ATOM 325 CG ARG A 23 38.150 -10.893 -11.431 1.00 0.00 C ATOM 326 CD ARG A 23 37.007 -10.435 -12.335 1.00 0.00 C ATOM 327 NE ARG A 23 36.603 -11.555 -13.232 1.00 0.00 N ATOM 328 CZ ARG A 23 35.625 -11.395 -14.085 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.993 -10.253 -14.163 1.00 0.00 N ATOM 330 NH2 ARG A 23 35.278 -12.383 -14.862 1.00 0.00 N ATOM 0 H ARG A 23 40.183 -8.434 -8.721 1.00 0.00 H new ATOM 0 HA ARG A 23 39.055 -11.219 -8.919 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.550 -9.484 -9.910 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.869 -8.923 -10.919 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.035 -11.113 -12.029 1.00 0.00 H new ATOM 0 HG3 ARG A 23 37.875 -11.814 -10.918 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.158 -10.114 -11.731 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.320 -9.575 -12.927 1.00 0.00 H new ATOM 0 HE ARG A 23 37.091 -12.449 -13.180 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.262 -9.479 -13.556 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.231 -10.136 -14.831 1.00 0.00 H new ATOM 0 HH21 ARG A 23 35.769 -13.275 -14.803 1.00 0.00 H new ATOM 0 HH22 ARG A 23 34.516 -12.264 -15.529 1.00 0.00 H new ATOM 344 N ASP A 24 40.814 -11.852 -10.679 1.00 0.00 N ATOM 345 CA ASP A 24 42.030 -12.331 -11.417 1.00 0.00 C ATOM 346 C ASP A 24 43.253 -11.494 -11.044 1.00 0.00 C ATOM 347 O ASP A 24 43.998 -11.822 -10.146 1.00 0.00 O ATOM 348 CB ASP A 24 41.783 -12.211 -12.921 1.00 0.00 C ATOM 349 CG ASP A 24 43.066 -12.557 -13.675 1.00 0.00 C ATOM 350 OD1 ASP A 24 43.968 -13.092 -13.050 1.00 0.00 O ATOM 351 OD2 ASP A 24 43.128 -12.283 -14.862 1.00 0.00 O ATOM 0 H ASP A 24 40.045 -12.522 -10.667 1.00 0.00 H new ATOM 0 HA ASP A 24 42.218 -13.369 -11.145 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.978 -12.881 -13.223 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.464 -11.199 -13.169 1.00 0.00 H new ATOM 356 N ALA A 25 43.436 -10.393 -11.716 1.00 0.00 N ATOM 357 CA ALA A 25 44.589 -9.500 -11.404 1.00 0.00 C ATOM 358 C ALA A 25 44.146 -8.042 -11.522 1.00 0.00 C ATOM 359 O ALA A 25 44.928 -7.170 -11.835 1.00 0.00 O ATOM 360 CB ALA A 25 45.713 -9.781 -12.396 1.00 0.00 C ATOM 0 H ALA A 25 42.833 -10.070 -12.473 1.00 0.00 H new ATOM 0 HA ALA A 25 44.942 -9.685 -10.390 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.562 -9.133 -12.177 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.021 -10.823 -12.312 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.361 -9.588 -13.409 1.00 0.00 H new ATOM 366 N GLU A 26 42.892 -7.773 -11.261 1.00 0.00 N ATOM 367 CA GLU A 26 42.384 -6.371 -11.346 1.00 0.00 C ATOM 368 C GLU A 26 41.334 -6.129 -10.267 1.00 0.00 C ATOM 369 O GLU A 26 40.839 -7.052 -9.619 1.00 0.00 O ATOM 370 CB GLU A 26 41.750 -6.134 -12.717 1.00 0.00 C ATOM 371 CG GLU A 26 42.803 -6.354 -13.812 1.00 0.00 C ATOM 372 CD GLU A 26 42.926 -7.850 -14.121 1.00 0.00 C ATOM 373 OE1 GLU A 26 42.290 -8.634 -13.434 1.00 0.00 O ATOM 374 OE2 GLU A 26 43.652 -8.184 -15.040 1.00 0.00 O ATOM 0 H GLU A 26 42.195 -8.468 -10.992 1.00 0.00 H new ATOM 0 HA GLU A 26 43.220 -5.686 -11.201 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.910 -6.813 -12.863 1.00 0.00 H new ATOM 0 HB3 GLU A 26 41.354 -5.120 -12.776 1.00 0.00 H new ATOM 0 HG2 GLU A 26 42.523 -5.809 -14.713 1.00 0.00 H new ATOM 0 HG3 GLU A 26 43.766 -5.960 -13.488 1.00 0.00 H new ATOM 381 N LEU A 27 40.999 -4.880 -10.065 1.00 0.00 N ATOM 382 CA LEU A 27 39.993 -4.520 -9.025 1.00 0.00 C ATOM 383 C LEU A 27 38.635 -4.347 -9.663 1.00 0.00 C ATOM 384 O LEU A 27 38.496 -3.717 -10.694 1.00 0.00 O ATOM 385 CB LEU A 27 40.414 -3.210 -8.341 1.00 0.00 C ATOM 386 CG LEU A 27 41.459 -3.507 -7.258 1.00 0.00 C ATOM 387 CD1 LEU A 27 40.797 -4.239 -6.075 1.00 0.00 C ATOM 388 CD2 LEU A 27 42.580 -4.379 -7.848 1.00 0.00 C ATOM 0 H LEU A 27 41.384 -4.089 -10.581 1.00 0.00 H new ATOM 0 HA LEU A 27 39.939 -5.317 -8.284 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.825 -2.519 -9.077 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.545 -2.724 -7.898 1.00 0.00 H new ATOM 0 HG LEU A 27 41.882 -2.568 -6.902 1.00 0.00 H new ATOM 0 HD11 LEU A 27 41.546 -4.446 -5.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 40.011 -3.612 -5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 27 40.365 -5.177 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 27 43.322 -4.589 -7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 27 42.159 -5.316 -8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 27 43.055 -3.850 -8.674 1.00 0.00 H new ATOM 400 N ILE A 28 37.632 -4.917 -9.042 1.00 0.00 N ATOM 401 CA ILE A 28 36.244 -4.822 -9.582 1.00 0.00 C ATOM 402 C ILE A 28 35.341 -4.111 -8.586 1.00 0.00 C ATOM 403 O ILE A 28 35.309 -4.423 -7.408 1.00 0.00 O ATOM 404 CB ILE A 28 35.709 -6.228 -9.840 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.657 -6.962 -10.798 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.322 -6.132 -10.473 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.826 -6.168 -12.104 1.00 0.00 C ATOM 0 H ILE A 28 37.718 -5.449 -8.176 1.00 0.00 H new ATOM 0 HA ILE A 28 36.260 -4.254 -10.512 1.00 0.00 H new ATOM 0 HB ILE A 28 35.644 -6.775 -8.899 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.628 -7.101 -10.322 1.00 0.00 H new ATOM 0 HG13 ILE A 28 36.264 -7.955 -11.018 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.937 -7.135 -10.659 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.649 -5.604 -9.797 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.389 -5.589 -11.416 1.00 0.00 H new ATOM 0 HD11 ILE A 28 37.502 -6.704 -12.771 1.00 0.00 H new ATOM 0 HD12 ILE A 28 35.856 -6.052 -12.587 1.00 0.00 H new ATOM 0 HD13 ILE A 28 37.241 -5.185 -11.881 1.00 0.00 H new ATOM 419 N CYS A 29 34.602 -3.153 -9.072 1.00 0.00 N ATOM 420 CA CYS A 29 33.678 -2.389 -8.193 1.00 0.00 C ATOM 421 C CYS A 29 32.529 -3.292 -7.775 1.00 0.00 C ATOM 422 O CYS A 29 31.872 -3.897 -8.599 1.00 0.00 O ATOM 423 CB CYS A 29 33.148 -1.164 -8.970 1.00 0.00 C ATOM 424 SG CYS A 29 34.025 0.322 -8.445 1.00 0.00 S ATOM 0 H CYS A 29 34.600 -2.865 -10.051 1.00 0.00 H new ATOM 0 HA CYS A 29 34.199 -2.046 -7.299 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.281 -1.316 -10.041 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.079 -1.046 -8.795 1.00 0.00 H new ATOM 0 HG CYS A 29 33.761 0.563 -7.195 1.00 0.00 H new ATOM 429 N THR A 30 32.279 -3.379 -6.490 1.00 0.00 N ATOM 430 CA THR A 30 31.168 -4.238 -5.995 1.00 0.00 C ATOM 431 C THR A 30 30.160 -3.392 -5.232 1.00 0.00 C ATOM 432 O THR A 30 30.488 -2.698 -4.295 1.00 0.00 O ATOM 433 CB THR A 30 31.747 -5.307 -5.075 1.00 0.00 C ATOM 434 OG1 THR A 30 32.696 -6.078 -5.800 1.00 0.00 O ATOM 435 CG2 THR A 30 30.623 -6.213 -4.582 1.00 0.00 C ATOM 0 H THR A 30 32.801 -2.888 -5.764 1.00 0.00 H new ATOM 0 HA THR A 30 30.663 -4.709 -6.838 1.00 0.00 H new ATOM 0 HB THR A 30 32.233 -4.836 -4.220 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.266 -6.890 -6.141 1.00 0.00 H new ATOM 0 HG21 THR A 30 31.035 -6.978 -3.924 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.891 -5.619 -4.035 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.139 -6.690 -5.435 1.00 0.00 H new ATOM 443 N GLY A 31 28.925 -3.464 -5.634 1.00 0.00 N ATOM 444 CA GLY A 31 27.858 -2.685 -4.943 1.00 0.00 C ATOM 445 C GLY A 31 26.588 -2.668 -5.794 1.00 0.00 C ATOM 446 O GLY A 31 26.416 -3.455 -6.705 1.00 0.00 O ATOM 0 H GLY A 31 28.604 -4.033 -6.417 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.647 -3.126 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.199 -1.665 -4.764 1.00 0.00 H new ATOM 450 N GLN A 32 25.694 -1.774 -5.486 1.00 0.00 N ATOM 451 CA GLN A 32 24.417 -1.680 -6.245 1.00 0.00 C ATOM 452 C GLN A 32 24.672 -1.035 -7.605 1.00 0.00 C ATOM 453 O GLN A 32 24.395 -1.611 -8.636 1.00 0.00 O ATOM 454 CB GLN A 32 23.430 -0.808 -5.460 1.00 0.00 C ATOM 455 CG GLN A 32 22.085 -0.784 -6.190 1.00 0.00 C ATOM 456 CD GLN A 32 21.076 0.045 -5.395 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.394 1.113 -4.911 1.00 0.00 O ATOM 458 NE2 GLN A 32 19.860 -0.402 -5.246 1.00 0.00 N ATOM 0 H GLN A 32 25.794 -1.095 -4.731 1.00 0.00 H new ATOM 0 HA GLN A 32 24.006 -2.680 -6.386 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.302 -1.201 -4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.821 0.205 -5.361 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.210 -0.362 -7.187 1.00 0.00 H new ATOM 0 HG3 GLN A 32 21.713 -1.800 -6.318 1.00 0.00 H new ATOM 0 HE21 GLN A 32 19.593 -1.299 -5.652 1.00 0.00 H new ATOM 0 HE22 GLN A 32 19.176 0.145 -4.723 1.00 0.00 H new ATOM 467 N ASP A 33 25.199 0.156 -7.611 1.00 0.00 N ATOM 468 CA ASP A 33 25.478 0.859 -8.899 1.00 0.00 C ATOM 469 C ASP A 33 26.943 0.647 -9.271 1.00 0.00 C ATOM 470 O ASP A 33 27.488 1.328 -10.112 1.00 0.00 O ATOM 471 CB ASP A 33 25.195 2.355 -8.731 1.00 0.00 C ATOM 472 CG ASP A 33 25.360 3.054 -10.079 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.440 2.358 -11.078 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.404 4.274 -10.093 1.00 0.00 O ATOM 0 H ASP A 33 25.452 0.680 -6.773 1.00 0.00 H new ATOM 0 HA ASP A 33 24.840 0.461 -9.688 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.184 2.505 -8.352 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.878 2.786 -7.999 1.00 0.00 H new ATOM 479 N CYS A 34 27.581 -0.296 -8.638 1.00 0.00 N ATOM 480 CA CYS A 34 29.018 -0.572 -8.930 1.00 0.00 C ATOM 481 C CYS A 34 29.135 -1.619 -10.036 1.00 0.00 C ATOM 482 O CYS A 34 28.203 -2.328 -10.348 1.00 0.00 O ATOM 483 CB CYS A 34 29.701 -1.087 -7.647 1.00 0.00 C ATOM 484 SG CYS A 34 30.703 0.234 -6.912 1.00 0.00 S ATOM 0 H CYS A 34 27.166 -0.894 -7.924 1.00 0.00 H new ATOM 0 HA CYS A 34 29.505 0.344 -9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.949 -1.425 -6.934 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.330 -1.947 -7.879 1.00 0.00 H new ATOM 0 HG CYS A 34 31.847 0.303 -7.525 1.00 0.00 H new ATOM 489 N GLY A 35 30.293 -1.713 -10.616 1.00 0.00 N ATOM 490 CA GLY A 35 30.517 -2.704 -11.703 1.00 0.00 C ATOM 491 C GLY A 35 31.778 -2.318 -12.486 1.00 0.00 C ATOM 492 O GLY A 35 32.272 -3.077 -13.291 1.00 0.00 O ATOM 0 H GLY A 35 31.104 -1.140 -10.383 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.627 -3.704 -11.283 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.655 -2.732 -12.369 1.00 0.00 H new ATOM 496 N LEU A 36 32.293 -1.140 -12.259 1.00 0.00 N ATOM 497 CA LEU A 36 33.510 -0.688 -12.993 1.00 0.00 C ATOM 498 C LEU A 36 34.695 -1.570 -12.636 1.00 0.00 C ATOM 499 O LEU A 36 34.685 -2.282 -11.651 1.00 0.00 O ATOM 500 CB LEU A 36 33.832 0.760 -12.613 1.00 0.00 C ATOM 501 CG LEU A 36 32.610 1.646 -12.876 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.919 3.083 -12.448 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.261 1.618 -14.374 1.00 0.00 C ATOM 0 H LEU A 36 31.920 -0.466 -11.591 1.00 0.00 H new ATOM 0 HA LEU A 36 33.319 -0.756 -14.064 1.00 0.00 H new ATOM 0 HB2 LEU A 36 34.115 0.816 -11.562 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.684 1.117 -13.192 1.00 0.00 H new ATOM 0 HG LEU A 36 31.762 1.271 -12.303 1.00 0.00 H new ATOM 0 HD11 LEU A 36 32.050 3.713 -12.635 1.00 0.00 H new ATOM 0 HD12 LEU A 36 33.159 3.102 -11.385 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.769 3.458 -13.019 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.391 2.249 -14.557 1.00 0.00 H new ATOM 0 HD22 LEU A 36 33.107 1.990 -14.952 1.00 0.00 H new ATOM 0 HD23 LEU A 36 32.037 0.595 -14.676 1.00 0.00 H new ATOM 515 N ALA A 37 35.717 -1.527 -13.448 1.00 0.00 N ATOM 516 CA ALA A 37 36.928 -2.362 -13.184 1.00 0.00 C ATOM 517 C ALA A 37 38.177 -1.511 -13.327 1.00 0.00 C ATOM 518 O ALA A 37 38.270 -0.648 -14.187 1.00 0.00 O ATOM 519 CB ALA A 37 36.979 -3.510 -14.187 1.00 0.00 C ATOM 0 H ALA A 37 35.767 -0.948 -14.286 1.00 0.00 H new ATOM 0 HA ALA A 37 36.878 -2.762 -12.171 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.862 -4.121 -13.997 1.00 0.00 H new ATOM 0 HB2 ALA A 37 36.084 -4.124 -14.084 1.00 0.00 H new ATOM 0 HB3 ALA A 37 37.028 -3.107 -15.199 1.00 0.00 H new ATOM 525 N TYR A 38 39.142 -1.755 -12.476 1.00 0.00 N ATOM 526 CA TYR A 38 40.413 -0.978 -12.520 1.00 0.00 C ATOM 527 C TYR A 38 41.608 -1.950 -12.568 1.00 0.00 C ATOM 528 O TYR A 38 41.715 -2.846 -11.740 1.00 0.00 O ATOM 529 CB TYR A 38 40.530 -0.100 -11.274 1.00 0.00 C ATOM 530 CG TYR A 38 39.171 0.459 -10.934 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.186 -0.379 -10.404 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.895 1.815 -11.145 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.930 0.132 -10.088 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.634 2.328 -10.826 1.00 0.00 C ATOM 535 CZ TYR A 38 36.650 1.488 -10.298 1.00 0.00 C ATOM 536 OH TYR A 38 35.409 2.000 -9.986 1.00 0.00 O ATOM 0 H TYR A 38 39.100 -2.467 -11.747 1.00 0.00 H new ATOM 0 HA TYR A 38 40.414 -0.347 -13.409 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.916 -0.683 -10.438 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.237 0.711 -11.451 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.400 -1.425 -10.239 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.655 2.464 -11.554 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.170 -0.518 -9.680 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.420 3.374 -10.988 1.00 0.00 H new ATOM 0 HH TYR A 38 34.920 1.357 -9.431 1.00 0.00 H new ATOM 546 N PRO A 39 42.506 -1.780 -13.515 1.00 0.00 N ATOM 547 CA PRO A 39 43.708 -2.647 -13.638 1.00 0.00 C ATOM 548 C PRO A 39 44.786 -2.297 -12.611 1.00 0.00 C ATOM 549 O PRO A 39 44.744 -1.261 -11.968 1.00 0.00 O ATOM 550 CB PRO A 39 44.200 -2.384 -15.064 1.00 0.00 C ATOM 551 CG PRO A 39 43.761 -0.986 -15.373 1.00 0.00 C ATOM 552 CD PRO A 39 42.482 -0.748 -14.572 1.00 0.00 C ATOM 0 HA PRO A 39 43.476 -3.695 -13.449 1.00 0.00 H new ATOM 0 HB2 PRO A 39 45.283 -2.482 -15.132 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.771 -3.097 -15.768 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.532 -0.267 -15.096 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.579 -0.863 -16.441 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.462 0.255 -14.146 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.597 -0.845 -15.201 1.00 0.00 H new ATOM 560 N VAL A 40 45.751 -3.161 -12.460 1.00 0.00 N ATOM 561 CA VAL A 40 46.847 -2.910 -11.481 1.00 0.00 C ATOM 562 C VAL A 40 48.023 -2.246 -12.182 1.00 0.00 C ATOM 563 O VAL A 40 48.508 -2.708 -13.196 1.00 0.00 O ATOM 564 CB VAL A 40 47.299 -4.236 -10.869 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.530 -3.998 -9.992 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.165 -4.803 -10.014 1.00 0.00 C ATOM 0 H VAL A 40 45.828 -4.037 -12.977 1.00 0.00 H new ATOM 0 HA VAL A 40 46.481 -2.252 -10.693 1.00 0.00 H new ATOM 0 HB VAL A 40 47.551 -4.941 -11.661 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.853 -4.943 -9.555 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.335 -3.585 -10.599 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.280 -3.297 -9.196 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.479 -5.749 -9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.920 -4.097 -9.220 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.286 -4.967 -10.638 1.00 0.00 H new ATOM 576 N ARG A 41 48.484 -1.158 -11.632 1.00 0.00 N ATOM 577 CA ARG A 41 49.635 -0.433 -12.236 1.00 0.00 C ATOM 578 C ARG A 41 50.596 0.021 -11.143 1.00 0.00 C ATOM 579 O ARG A 41 50.196 0.425 -10.073 1.00 0.00 O ATOM 580 CB ARG A 41 49.124 0.792 -12.997 1.00 0.00 C ATOM 581 CG ARG A 41 50.260 1.366 -13.861 1.00 0.00 C ATOM 582 CD ARG A 41 50.283 0.646 -15.213 1.00 0.00 C ATOM 583 NE ARG A 41 51.380 1.198 -16.052 1.00 0.00 N ATOM 584 CZ ARG A 41 52.608 0.792 -15.881 1.00 0.00 C ATOM 585 NH1 ARG A 41 52.896 -0.095 -14.964 1.00 0.00 N ATOM 586 NH2 ARG A 41 53.556 1.277 -16.634 1.00 0.00 N ATOM 0 H ARG A 41 48.109 -0.737 -10.782 1.00 0.00 H new ATOM 0 HA ARG A 41 50.157 -1.102 -12.920 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.277 0.516 -13.626 1.00 0.00 H new ATOM 0 HB3 ARG A 41 48.768 1.547 -12.296 1.00 0.00 H new ATOM 0 HG2 ARG A 41 50.115 2.436 -14.009 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.217 1.241 -13.354 1.00 0.00 H new ATOM 0 HD2 ARG A 41 50.428 -0.424 -15.064 1.00 0.00 H new ATOM 0 HD3 ARG A 41 49.326 0.771 -15.719 1.00 0.00 H new ATOM 0 HE ARG A 41 51.171 1.897 -16.765 1.00 0.00 H new ATOM 0 HH11 ARG A 41 52.157 -0.477 -14.374 1.00 0.00 H new ATOM 0 HH12 ARG A 41 53.860 -0.405 -14.839 1.00 0.00 H new ATOM 0 HH21 ARG A 41 53.335 1.969 -17.350 1.00 0.00 H new ATOM 0 HH22 ARG A 41 54.519 0.965 -16.507 1.00 0.00 H new ATOM 600 N ASP A 42 51.865 -0.054 -11.425 1.00 0.00 N ATOM 601 CA ASP A 42 52.902 0.363 -10.441 1.00 0.00 C ATOM 602 C ASP A 42 52.724 -0.421 -9.146 1.00 0.00 C ATOM 603 O ASP A 42 53.092 0.025 -8.077 1.00 0.00 O ATOM 604 CB ASP A 42 52.787 1.865 -10.171 1.00 0.00 C ATOM 605 CG ASP A 42 53.266 2.644 -11.399 1.00 0.00 C ATOM 606 OD1 ASP A 42 53.902 2.042 -12.251 1.00 0.00 O ATOM 607 OD2 ASP A 42 52.989 3.828 -11.467 1.00 0.00 O ATOM 0 H ASP A 42 52.235 -0.393 -12.313 1.00 0.00 H new ATOM 0 HA ASP A 42 53.892 0.155 -10.848 1.00 0.00 H new ATOM 0 HB2 ASP A 42 51.754 2.126 -9.942 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.384 2.135 -9.300 1.00 0.00 H new ATOM 612 N GLY A 43 52.176 -1.598 -9.244 1.00 0.00 N ATOM 613 CA GLY A 43 51.977 -2.446 -8.037 1.00 0.00 C ATOM 614 C GLY A 43 50.798 -1.918 -7.235 1.00 0.00 C ATOM 615 O GLY A 43 50.567 -2.328 -6.115 1.00 0.00 O ATOM 0 H GLY A 43 51.854 -2.014 -10.118 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.796 -3.480 -8.332 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.878 -2.442 -7.424 1.00 0.00 H new ATOM 619 N ILE A 44 50.045 -1.009 -7.798 1.00 0.00 N ATOM 620 CA ILE A 44 48.869 -0.445 -7.073 1.00 0.00 C ATOM 621 C ILE A 44 47.680 -0.322 -8.036 1.00 0.00 C ATOM 622 O ILE A 44 47.856 -0.112 -9.224 1.00 0.00 O ATOM 623 CB ILE A 44 49.227 0.943 -6.536 1.00 0.00 C ATOM 624 CG1 ILE A 44 49.855 1.784 -7.651 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.221 0.795 -5.387 1.00 0.00 C ATOM 626 CD1 ILE A 44 50.144 3.190 -7.122 1.00 0.00 C ATOM 0 H ILE A 44 50.195 -0.632 -8.734 1.00 0.00 H new ATOM 0 HA ILE A 44 48.601 -1.104 -6.247 1.00 0.00 H new ATOM 0 HB ILE A 44 48.324 1.439 -6.180 1.00 0.00 H new ATOM 0 HG12 ILE A 44 50.777 1.317 -7.999 1.00 0.00 H new ATOM 0 HG13 ILE A 44 49.181 1.836 -8.506 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.480 1.781 -5.000 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.772 0.200 -4.592 1.00 0.00 H new ATOM 0 HG23 ILE A 44 51.122 0.299 -5.747 1.00 0.00 H new ATOM 0 HD11 ILE A 44 50.591 3.792 -7.913 1.00 0.00 H new ATOM 0 HD12 ILE A 44 49.214 3.654 -6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 44 50.833 3.127 -6.280 1.00 0.00 H new ATOM 638 N PRO A 45 46.474 -0.445 -7.529 1.00 0.00 N ATOM 639 CA PRO A 45 45.241 -0.333 -8.361 1.00 0.00 C ATOM 640 C PRO A 45 44.980 1.098 -8.823 1.00 0.00 C ATOM 641 O PRO A 45 45.287 2.052 -8.136 1.00 0.00 O ATOM 642 CB PRO A 45 44.130 -0.827 -7.429 1.00 0.00 C ATOM 643 CG PRO A 45 44.632 -0.539 -6.051 1.00 0.00 C ATOM 644 CD PRO A 45 46.147 -0.707 -6.114 1.00 0.00 C ATOM 0 HA PRO A 45 45.315 -0.910 -9.283 1.00 0.00 H new ATOM 0 HB2 PRO A 45 43.191 -0.310 -7.624 1.00 0.00 H new ATOM 0 HB3 PRO A 45 43.942 -1.892 -7.567 1.00 0.00 H new ATOM 0 HG2 PRO A 45 44.364 0.471 -5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 45 44.193 -1.223 -5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 45 46.655 -0.007 -5.450 1.00 0.00 H new ATOM 0 HD3 PRO A 45 46.451 -1.709 -5.813 1.00 0.00 H new ATOM 652 N VAL A 46 44.410 1.245 -9.984 1.00 0.00 N ATOM 653 CA VAL A 46 44.116 2.608 -10.513 1.00 0.00 C ATOM 654 C VAL A 46 42.787 3.101 -9.947 1.00 0.00 C ATOM 655 O VAL A 46 41.725 2.789 -10.446 1.00 0.00 O ATOM 656 CB VAL A 46 44.047 2.555 -12.038 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.663 3.933 -12.574 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.420 2.157 -12.587 1.00 0.00 C ATOM 0 H VAL A 46 44.133 0.476 -10.595 1.00 0.00 H new ATOM 0 HA VAL A 46 44.906 3.296 -10.213 1.00 0.00 H new ATOM 0 HB VAL A 46 43.301 1.824 -12.350 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.613 3.899 -13.662 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.690 4.221 -12.175 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.411 4.664 -12.268 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.379 2.117 -13.675 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.162 2.893 -12.279 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.697 1.177 -12.198 1.00 0.00 H new ATOM 668 N LEU A 47 42.851 3.877 -8.905 1.00 0.00 N ATOM 669 CA LEU A 47 41.612 4.411 -8.276 1.00 0.00 C ATOM 670 C LEU A 47 41.131 5.616 -9.072 1.00 0.00 C ATOM 671 O LEU A 47 40.658 6.585 -8.519 1.00 0.00 O ATOM 672 CB LEU A 47 41.919 4.831 -6.835 1.00 0.00 C ATOM 673 CG LEU A 47 42.574 3.660 -6.094 1.00 0.00 C ATOM 674 CD1 LEU A 47 42.876 4.077 -4.652 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.626 2.451 -6.094 1.00 0.00 C ATOM 0 H LEU A 47 43.719 4.168 -8.456 1.00 0.00 H new ATOM 0 HA LEU A 47 40.836 3.646 -8.271 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.582 5.696 -6.830 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.002 5.130 -6.328 1.00 0.00 H new ATOM 0 HG LEU A 47 43.502 3.387 -6.596 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.342 3.246 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.553 4.931 -4.654 1.00 0.00 H new ATOM 0 HD13 LEU A 47 41.948 4.352 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.095 1.621 -5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.695 2.719 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.414 2.155 -7.121 1.00 0.00 H new ATOM 687 N LEU A 48 41.250 5.554 -10.372 1.00 0.00 N ATOM 688 CA LEU A 48 40.801 6.689 -11.237 1.00 0.00 C ATOM 689 C LEU A 48 39.645 6.227 -12.122 1.00 0.00 C ATOM 690 O LEU A 48 39.768 5.324 -12.930 1.00 0.00 O ATOM 691 CB LEU A 48 41.968 7.153 -12.105 1.00 0.00 C ATOM 692 CG LEU A 48 43.186 7.425 -11.215 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.367 7.871 -12.083 1.00 0.00 C ATOM 694 CD2 LEU A 48 42.848 8.528 -10.200 1.00 0.00 C ATOM 0 H LEU A 48 41.642 4.760 -10.877 1.00 0.00 H new ATOM 0 HA LEU A 48 40.464 7.517 -10.614 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.209 6.392 -12.848 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.694 8.056 -12.651 1.00 0.00 H new ATOM 0 HG LEU A 48 43.453 6.513 -10.681 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.232 8.064 -11.449 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.610 7.085 -12.799 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.101 8.781 -12.620 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.715 8.720 -9.568 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.577 9.441 -10.731 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.011 8.207 -9.579 1.00 0.00 H new ATOM 706 N VAL A 49 38.520 6.856 -11.971 1.00 0.00 N ATOM 707 CA VAL A 49 37.325 6.496 -12.782 1.00 0.00 C ATOM 708 C VAL A 49 37.585 6.825 -14.251 1.00 0.00 C ATOM 709 O VAL A 49 37.044 6.202 -15.142 1.00 0.00 O ATOM 710 CB VAL A 49 36.111 7.301 -12.285 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.532 6.633 -11.039 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.549 8.731 -11.935 1.00 0.00 C ATOM 0 H VAL A 49 38.372 7.618 -11.309 1.00 0.00 H new ATOM 0 HA VAL A 49 37.124 5.429 -12.680 1.00 0.00 H new ATOM 0 HB VAL A 49 35.355 7.333 -13.069 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.672 7.203 -10.687 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.219 5.618 -11.283 1.00 0.00 H new ATOM 0 HG13 VAL A 49 36.291 6.601 -10.257 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.688 9.299 -11.583 1.00 0.00 H new ATOM 0 HG22 VAL A 49 37.307 8.698 -11.152 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.964 9.212 -12.821 1.00 0.00 H new ATOM 722 N ASP A 50 38.388 7.816 -14.500 1.00 0.00 N ATOM 723 CA ASP A 50 38.677 8.218 -15.903 1.00 0.00 C ATOM 724 C ASP A 50 39.397 7.086 -16.631 1.00 0.00 C ATOM 725 O ASP A 50 39.100 6.776 -17.765 1.00 0.00 O ATOM 726 CB ASP A 50 39.570 9.462 -15.898 1.00 0.00 C ATOM 727 CG ASP A 50 39.859 9.892 -17.336 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.482 9.164 -18.239 1.00 0.00 O ATOM 729 OD2 ASP A 50 40.456 10.943 -17.511 1.00 0.00 O ATOM 0 H ASP A 50 38.861 8.371 -13.787 1.00 0.00 H new ATOM 0 HA ASP A 50 37.739 8.435 -16.414 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.080 10.272 -15.357 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.503 9.250 -15.377 1.00 0.00 H new ATOM 734 N GLU A 51 40.352 6.475 -15.989 1.00 0.00 N ATOM 735 CA GLU A 51 41.110 5.365 -16.639 1.00 0.00 C ATOM 736 C GLU A 51 40.444 4.035 -16.305 1.00 0.00 C ATOM 737 O GLU A 51 40.841 2.994 -16.785 1.00 0.00 O ATOM 738 CB GLU A 51 42.552 5.369 -16.119 1.00 0.00 C ATOM 739 CG GLU A 51 43.287 6.627 -16.618 1.00 0.00 C ATOM 740 CD GLU A 51 42.947 7.819 -15.723 1.00 0.00 C ATOM 741 OE1 GLU A 51 42.118 7.656 -14.847 1.00 0.00 O ATOM 742 OE2 GLU A 51 43.516 8.875 -15.936 1.00 0.00 O ATOM 0 H GLU A 51 40.643 6.696 -15.037 1.00 0.00 H new ATOM 0 HA GLU A 51 41.114 5.503 -17.720 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.555 5.344 -15.029 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.073 4.474 -16.459 1.00 0.00 H new ATOM 0 HG2 GLU A 51 44.363 6.455 -16.615 1.00 0.00 H new ATOM 0 HG3 GLU A 51 43.001 6.841 -17.648 1.00 0.00 H new ATOM 749 N ALA A 52 39.434 4.068 -15.486 1.00 0.00 N ATOM 750 CA ALA A 52 38.724 2.811 -15.108 1.00 0.00 C ATOM 751 C ALA A 52 37.981 2.249 -16.310 1.00 0.00 C ATOM 752 O ALA A 52 37.574 2.969 -17.198 1.00 0.00 O ATOM 753 CB ALA A 52 37.728 3.104 -13.991 1.00 0.00 C ATOM 0 H ALA A 52 39.065 4.917 -15.057 1.00 0.00 H new ATOM 0 HA ALA A 52 39.456 2.080 -14.766 1.00 0.00 H new ATOM 0 HB1 ALA A 52 37.210 2.186 -13.715 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.259 3.495 -13.123 1.00 0.00 H new ATOM 0 HB3 ALA A 52 37.002 3.841 -14.335 1.00 0.00 H new ATOM 759 N ARG A 53 37.811 0.955 -16.339 1.00 0.00 N ATOM 760 CA ARG A 53 37.104 0.304 -17.484 1.00 0.00 C ATOM 761 C ARG A 53 35.694 -0.084 -17.072 1.00 0.00 C ATOM 762 O ARG A 53 35.437 -0.487 -15.947 1.00 0.00 O ATOM 763 CB ARG A 53 37.869 -0.947 -17.909 1.00 0.00 C ATOM 764 CG ARG A 53 39.236 -0.537 -18.462 1.00 0.00 C ATOM 765 CD ARG A 53 40.051 -1.787 -18.811 1.00 0.00 C ATOM 766 NE ARG A 53 39.378 -2.528 -19.920 1.00 0.00 N ATOM 767 CZ ARG A 53 39.836 -3.689 -20.314 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.883 -4.221 -19.742 1.00 0.00 N ATOM 769 NH2 ARG A 53 39.237 -4.322 -21.284 1.00 0.00 N ATOM 0 H ARG A 53 38.133 0.314 -15.614 1.00 0.00 H new ATOM 0 HA ARG A 53 37.054 1.006 -18.317 1.00 0.00 H new ATOM 0 HB2 ARG A 53 37.994 -1.618 -17.059 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.306 -1.493 -18.666 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.108 0.084 -19.348 1.00 0.00 H new ATOM 0 HG3 ARG A 53 39.771 0.063 -17.726 1.00 0.00 H new ATOM 0 HD2 ARG A 53 41.061 -1.504 -19.109 1.00 0.00 H new ATOM 0 HD3 ARG A 53 40.145 -2.429 -17.935 1.00 0.00 H new ATOM 0 HE ARG A 53 38.557 -2.127 -20.373 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.352 -3.731 -18.980 1.00 0.00 H new ATOM 0 HH12 ARG A 53 41.231 -5.126 -20.057 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.417 -3.912 -21.731 1.00 0.00 H new ATOM 0 HH22 ARG A 53 39.589 -5.227 -21.596 1.00 0.00 H new ATOM 783 N ARG A 54 34.772 0.051 -17.987 1.00 0.00 N ATOM 784 CA ARG A 54 33.357 -0.287 -17.694 1.00 0.00 C ATOM 785 C ARG A 54 33.063 -1.711 -18.185 1.00 0.00 C ATOM 786 O ARG A 54 33.715 -2.214 -19.082 1.00 0.00 O ATOM 787 CB ARG A 54 32.428 0.705 -18.419 1.00 0.00 C ATOM 788 CG ARG A 54 33.057 1.126 -19.763 1.00 0.00 C ATOM 789 CD ARG A 54 33.887 2.401 -19.573 1.00 0.00 C ATOM 790 NE ARG A 54 32.969 3.552 -19.327 1.00 0.00 N ATOM 791 CZ ARG A 54 33.448 4.764 -19.248 1.00 0.00 C ATOM 792 NH1 ARG A 54 34.730 4.979 -19.379 1.00 0.00 N ATOM 793 NH2 ARG A 54 32.640 5.765 -19.032 1.00 0.00 N ATOM 0 H ARG A 54 34.945 0.385 -18.935 1.00 0.00 H new ATOM 0 HA ARG A 54 33.184 -0.226 -16.620 1.00 0.00 H new ATOM 0 HB2 ARG A 54 31.454 0.246 -18.591 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.261 1.583 -17.795 1.00 0.00 H new ATOM 0 HG2 ARG A 54 33.688 0.324 -20.146 1.00 0.00 H new ATOM 0 HG3 ARG A 54 32.275 1.297 -20.503 1.00 0.00 H new ATOM 0 HD2 ARG A 54 34.573 2.281 -18.734 1.00 0.00 H new ATOM 0 HD3 ARG A 54 34.496 2.588 -20.458 1.00 0.00 H new ATOM 0 HE ARG A 54 31.967 3.392 -19.221 1.00 0.00 H new ATOM 0 HH11 ARG A 54 35.364 4.197 -19.544 1.00 0.00 H new ATOM 0 HH12 ARG A 54 35.097 5.929 -19.316 1.00 0.00 H new ATOM 0 HH21 ARG A 54 31.639 5.599 -18.926 1.00 0.00 H new ATOM 0 HH22 ARG A 54 33.009 6.714 -18.969 1.00 0.00 H new ATOM 807 N PRO A 55 32.075 -2.348 -17.611 1.00 0.00 N ATOM 808 CA PRO A 55 31.676 -3.726 -18.006 1.00 0.00 C ATOM 809 C PRO A 55 31.545 -3.898 -19.520 1.00 0.00 C ATOM 810 O PRO A 55 31.037 -3.044 -20.219 1.00 0.00 O ATOM 811 CB PRO A 55 30.315 -3.921 -17.318 1.00 0.00 C ATOM 812 CG PRO A 55 30.317 -2.985 -16.151 1.00 0.00 C ATOM 813 CD PRO A 55 31.233 -1.824 -16.519 1.00 0.00 C ATOM 0 HA PRO A 55 32.426 -4.459 -17.710 1.00 0.00 H new ATOM 0 HB2 PRO A 55 29.495 -3.696 -18.000 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.184 -4.953 -16.993 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.309 -2.630 -15.939 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.673 -3.489 -15.252 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.661 -0.954 -16.842 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.837 -1.510 -15.668 1.00 0.00 H new