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 163:sc= -5.5! USER MOD Set 1.2: A 16 CYS SG : rot 135:sc= -1.59 USER MOD Set 1.3: A 29 CYS SG : rot 90:sc= -1.34 USER MOD Set 1.4: A 34 CYS SG : rot 127:sc= -1.25 USER MOD Single : A 17 HIS : no HD1:sc=-0.00553 X(o=-0.0055,f=-0.23) USER MOD Single : A 30 THR OG1 : rot -64:sc= -3.83! USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 TYR OH : rot 94:sc= 0.0703 USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.037 1.464 -0.040 1.00 0.00 N ATOM 177 CA ALA A 12 34.207 2.229 -1.023 1.00 0.00 C ATOM 178 C ALA A 12 34.983 2.377 -2.331 1.00 0.00 C ATOM 179 O ALA A 12 36.167 2.653 -2.334 1.00 0.00 O ATOM 180 CB ALA A 12 33.907 3.616 -0.450 1.00 0.00 C ATOM 0 HA ALA A 12 33.274 1.699 -1.212 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.302 4.180 -1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 12 33.362 3.512 0.488 1.00 0.00 H new ATOM 0 HB3 ALA A 12 34.843 4.145 -0.269 1.00 0.00 H new ATOM 186 N CYS A 13 34.332 2.182 -3.443 1.00 0.00 N ATOM 187 CA CYS A 13 35.031 2.298 -4.753 1.00 0.00 C ATOM 188 C CYS A 13 35.188 3.785 -5.126 1.00 0.00 C ATOM 189 O CYS A 13 34.409 4.619 -4.708 1.00 0.00 O ATOM 190 CB CYS A 13 34.202 1.565 -5.825 1.00 0.00 C ATOM 191 SG CYS A 13 32.456 1.565 -5.344 1.00 0.00 S ATOM 0 H CYS A 13 33.341 1.946 -3.501 1.00 0.00 H new ATOM 0 HA CYS A 13 36.022 1.848 -4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 13 34.324 2.054 -6.791 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.559 0.541 -5.939 1.00 0.00 H new ATOM 0 HG CYS A 13 31.721 1.289 -6.380 1.00 0.00 H new ATOM 196 N PRO A 14 36.188 4.109 -5.917 1.00 0.00 N ATOM 197 CA PRO A 14 36.444 5.516 -6.359 1.00 0.00 C ATOM 198 C PRO A 14 35.328 6.037 -7.277 1.00 0.00 C ATOM 199 O PRO A 14 34.793 5.302 -8.084 1.00 0.00 O ATOM 200 CB PRO A 14 37.784 5.428 -7.111 1.00 0.00 C ATOM 201 CG PRO A 14 37.896 4.000 -7.548 1.00 0.00 C ATOM 202 CD PRO A 14 37.179 3.173 -6.481 1.00 0.00 C ATOM 0 HA PRO A 14 36.472 6.213 -5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.801 6.104 -7.966 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.617 5.709 -6.466 1.00 0.00 H new ATOM 0 HG2 PRO A 14 37.438 3.855 -8.527 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.940 3.700 -7.637 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.699 2.294 -6.912 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.872 2.817 -5.719 1.00 0.00 H new ATOM 210 N ALA A 15 34.983 7.295 -7.159 1.00 0.00 N ATOM 211 CA ALA A 15 33.907 7.877 -8.016 1.00 0.00 C ATOM 212 C ALA A 15 32.554 7.284 -7.625 1.00 0.00 C ATOM 213 O ALA A 15 31.615 7.998 -7.349 1.00 0.00 O ATOM 214 CB ALA A 15 34.195 7.575 -9.491 1.00 0.00 C ATOM 0 H ALA A 15 35.405 7.949 -6.499 1.00 0.00 H new ATOM 0 HA ALA A 15 33.882 8.957 -7.869 1.00 0.00 H new ATOM 0 HB1 ALA A 15 33.406 8.002 -10.111 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.154 8.012 -9.771 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.230 6.496 -9.641 1.00 0.00 H new ATOM 220 N CYS A 16 32.445 5.982 -7.605 1.00 0.00 N ATOM 221 CA CYS A 16 31.153 5.340 -7.238 1.00 0.00 C ATOM 222 C CYS A 16 31.172 4.980 -5.753 1.00 0.00 C ATOM 223 O CYS A 16 32.089 5.324 -5.033 1.00 0.00 O ATOM 224 CB CYS A 16 30.969 4.068 -8.078 1.00 0.00 C ATOM 225 SG CYS A 16 32.587 3.377 -8.500 1.00 0.00 S ATOM 0 H CYS A 16 33.200 5.334 -7.829 1.00 0.00 H new ATOM 0 HA CYS A 16 30.328 6.026 -7.431 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.384 3.335 -7.523 1.00 0.00 H new ATOM 0 HB3 CYS A 16 30.413 4.298 -8.987 1.00 0.00 H new ATOM 0 HG CYS A 16 32.574 2.092 -8.306 1.00 0.00 H new ATOM 230 N HIS A 17 30.162 4.286 -5.297 1.00 0.00 N ATOM 231 CA HIS A 17 30.090 3.884 -3.861 1.00 0.00 C ATOM 232 C HIS A 17 29.685 2.414 -3.760 1.00 0.00 C ATOM 233 O HIS A 17 28.554 2.057 -4.031 1.00 0.00 O ATOM 234 CB HIS A 17 29.039 4.737 -3.150 1.00 0.00 C ATOM 235 CG HIS A 17 29.143 4.507 -1.668 1.00 0.00 C ATOM 236 ND1 HIS A 17 28.410 3.525 -1.018 1.00 0.00 N ATOM 237 CD2 HIS A 17 29.898 5.117 -0.698 1.00 0.00 C ATOM 238 CE1 HIS A 17 28.738 3.571 0.287 1.00 0.00 C ATOM 239 NE2 HIS A 17 29.639 4.524 0.532 1.00 0.00 N ATOM 0 H HIS A 17 29.374 3.977 -5.866 1.00 0.00 H new ATOM 0 HA HIS A 17 31.065 4.029 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.192 5.792 -3.379 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.041 4.476 -3.502 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.587 5.932 -0.865 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.324 2.918 1.041 1.00 0.00 H new ATOM 0 HE2 HIS A 17 30.051 4.766 1.433 1.00 0.00 H new ATOM 247 N ALA A 18 30.588 1.564 -3.359 1.00 0.00 N ATOM 248 CA ALA A 18 30.256 0.121 -3.224 1.00 0.00 C ATOM 249 C ALA A 18 31.540 -0.657 -2.894 1.00 0.00 C ATOM 250 O ALA A 18 32.630 -0.221 -3.229 1.00 0.00 O ATOM 251 CB ALA A 18 29.657 -0.398 -4.541 1.00 0.00 C ATOM 0 H ALA A 18 31.548 1.810 -3.118 1.00 0.00 H new ATOM 0 HA ALA A 18 29.527 -0.017 -2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.415 -1.456 -4.439 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.751 0.161 -4.774 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.380 -0.268 -5.346 1.00 0.00 H new ATOM 257 N PRO A 19 31.425 -1.808 -2.265 1.00 0.00 N ATOM 258 CA PRO A 19 32.616 -2.645 -1.925 1.00 0.00 C ATOM 259 C PRO A 19 33.499 -2.946 -3.151 1.00 0.00 C ATOM 260 O PRO A 19 33.041 -2.963 -4.285 1.00 0.00 O ATOM 261 CB PRO A 19 32.018 -3.948 -1.363 1.00 0.00 C ATOM 262 CG PRO A 19 30.626 -3.603 -0.926 1.00 0.00 C ATOM 263 CD PRO A 19 30.166 -2.421 -1.782 1.00 0.00 C ATOM 0 HA PRO A 19 33.270 -2.130 -1.221 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.007 -4.732 -2.120 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.609 -4.321 -0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.959 -4.455 -1.056 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.608 -3.342 0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.540 -2.750 -2.611 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.577 -1.713 -1.199 1.00 0.00 H new ATOM 271 N LEU A 20 34.767 -3.178 -2.914 1.00 0.00 N ATOM 272 CA LEU A 20 35.719 -3.476 -4.025 1.00 0.00 C ATOM 273 C LEU A 20 36.057 -4.964 -4.028 1.00 0.00 C ATOM 274 O LEU A 20 36.335 -5.550 -3.002 1.00 0.00 O ATOM 275 CB LEU A 20 36.999 -2.665 -3.808 1.00 0.00 C ATOM 276 CG LEU A 20 36.762 -1.191 -4.172 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.886 -0.336 -3.577 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.752 -1.015 -5.701 1.00 0.00 C ATOM 0 H LEU A 20 35.187 -3.173 -1.984 1.00 0.00 H new ATOM 0 HA LEU A 20 35.265 -3.211 -4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.316 -2.744 -2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.804 -3.073 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 20 35.799 -0.877 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.721 0.711 -3.833 1.00 0.00 H new ATOM 0 HD12 LEU A 20 37.893 -0.448 -2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.844 -0.662 -3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 20 36.583 0.034 -5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 20 37.711 -1.333 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.955 -1.621 -6.132 1.00 0.00 H new ATOM 290 N GLU A 21 36.036 -5.571 -5.186 1.00 0.00 N ATOM 291 CA GLU A 21 36.354 -7.025 -5.302 1.00 0.00 C ATOM 292 C GLU A 21 37.679 -7.169 -6.045 1.00 0.00 C ATOM 293 O GLU A 21 37.912 -6.538 -7.064 1.00 0.00 O ATOM 294 CB GLU A 21 35.229 -7.718 -6.079 1.00 0.00 C ATOM 295 CG GLU A 21 33.919 -7.589 -5.293 1.00 0.00 C ATOM 296 CD GLU A 21 34.043 -8.327 -3.958 1.00 0.00 C ATOM 297 OE1 GLU A 21 34.440 -9.480 -3.975 1.00 0.00 O ATOM 298 OE2 GLU A 21 33.746 -7.723 -2.942 1.00 0.00 O ATOM 0 H GLU A 21 35.809 -5.114 -6.069 1.00 0.00 H new ATOM 0 HA GLU A 21 36.439 -7.485 -4.317 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.121 -7.267 -7.065 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.472 -8.769 -6.234 1.00 0.00 H new ATOM 0 HG2 GLU A 21 33.691 -6.538 -5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.094 -8.002 -5.873 1.00 0.00 H new ATOM 305 N GLU A 22 38.554 -7.977 -5.516 1.00 0.00 N ATOM 306 CA GLU A 22 39.890 -8.172 -6.140 1.00 0.00 C ATOM 307 C GLU A 22 39.821 -9.319 -7.140 1.00 0.00 C ATOM 308 O GLU A 22 39.394 -10.404 -6.804 1.00 0.00 O ATOM 309 CB GLU A 22 40.900 -8.534 -5.048 1.00 0.00 C ATOM 310 CG GLU A 22 40.766 -7.562 -3.875 1.00 0.00 C ATOM 311 CD GLU A 22 41.079 -6.145 -4.348 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.142 -5.954 -4.913 1.00 0.00 O ATOM 313 OE2 GLU A 22 40.251 -5.275 -4.136 1.00 0.00 O ATOM 0 H GLU A 22 38.397 -8.518 -4.666 1.00 0.00 H new ATOM 0 HA GLU A 22 40.193 -7.256 -6.648 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.730 -9.555 -4.707 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.913 -8.496 -5.450 1.00 0.00 H new ATOM 0 HG2 GLU A 22 39.756 -7.606 -3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 22 41.447 -7.848 -3.073 1.00 0.00 H new ATOM 320 N ARG A 23 40.258 -9.102 -8.354 1.00 0.00 N ATOM 321 CA ARG A 23 40.241 -10.200 -9.375 1.00 0.00 C ATOM 322 C ARG A 23 41.649 -10.358 -9.950 1.00 0.00 C ATOM 323 O ARG A 23 42.107 -9.520 -10.700 1.00 0.00 O ATOM 324 CB ARG A 23 39.259 -9.842 -10.490 1.00 0.00 C ATOM 325 CG ARG A 23 39.182 -10.992 -11.497 1.00 0.00 C ATOM 326 CD ARG A 23 38.177 -10.639 -12.594 1.00 0.00 C ATOM 327 NE ARG A 23 38.018 -11.800 -13.516 1.00 0.00 N ATOM 328 CZ ARG A 23 37.152 -12.742 -13.247 1.00 0.00 C ATOM 329 NH1 ARG A 23 36.431 -12.684 -12.159 1.00 0.00 N ATOM 330 NH2 ARG A 23 37.010 -13.744 -14.070 1.00 0.00 N ATOM 0 H ARG A 23 40.627 -8.211 -8.686 1.00 0.00 H new ATOM 0 HA ARG A 23 39.927 -11.137 -8.914 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.272 -9.647 -10.070 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.579 -8.928 -10.990 1.00 0.00 H new ATOM 0 HG2 ARG A 23 40.164 -11.175 -11.933 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.881 -11.911 -10.994 1.00 0.00 H new ATOM 0 HD2 ARG A 23 37.216 -10.379 -12.151 1.00 0.00 H new ATOM 0 HD3 ARG A 23 38.520 -9.765 -13.148 1.00 0.00 H new ATOM 0 HE ARG A 23 38.587 -11.860 -14.360 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.542 -11.901 -11.515 1.00 0.00 H new ATOM 0 HH12 ARG A 23 35.757 -13.422 -11.954 1.00 0.00 H new ATOM 0 HH21 ARG A 23 37.573 -13.790 -14.919 1.00 0.00 H new ATOM 0 HH22 ARG A 23 36.336 -14.481 -13.864 1.00 0.00 H new ATOM 344 N ASP A 24 42.317 -11.433 -9.608 1.00 0.00 N ATOM 345 CA ASP A 24 43.695 -11.673 -10.123 1.00 0.00 C ATOM 346 C ASP A 24 44.578 -10.464 -9.827 1.00 0.00 C ATOM 347 O ASP A 24 45.285 -10.430 -8.840 1.00 0.00 O ATOM 348 CB ASP A 24 43.647 -11.907 -11.633 1.00 0.00 C ATOM 349 CG ASP A 24 43.021 -13.274 -11.915 1.00 0.00 C ATOM 350 OD1 ASP A 24 42.913 -14.059 -10.987 1.00 0.00 O ATOM 351 OD2 ASP A 24 42.662 -13.514 -13.056 1.00 0.00 O ATOM 0 H ASP A 24 41.960 -12.160 -8.988 1.00 0.00 H new ATOM 0 HA ASP A 24 44.110 -12.552 -9.630 1.00 0.00 H new ATOM 0 HB2 ASP A 24 43.065 -11.122 -12.116 1.00 0.00 H new ATOM 0 HB3 ASP A 24 44.652 -11.862 -12.051 1.00 0.00 H new ATOM 356 N ALA A 25 44.547 -9.474 -10.678 1.00 0.00 N ATOM 357 CA ALA A 25 45.388 -8.257 -10.468 1.00 0.00 C ATOM 358 C ALA A 25 44.588 -7.018 -10.859 1.00 0.00 C ATOM 359 O ALA A 25 45.139 -6.012 -11.254 1.00 0.00 O ATOM 360 CB ALA A 25 46.635 -8.352 -11.345 1.00 0.00 C ATOM 0 H ALA A 25 43.970 -9.455 -11.519 1.00 0.00 H new ATOM 0 HA ALA A 25 45.680 -8.187 -9.420 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.253 -7.466 -11.196 1.00 0.00 H new ATOM 0 HB2 ALA A 25 47.204 -9.241 -11.073 1.00 0.00 H new ATOM 0 HB3 ALA A 25 46.339 -8.416 -12.392 1.00 0.00 H new ATOM 366 N GLU A 26 43.288 -7.096 -10.758 1.00 0.00 N ATOM 367 CA GLU A 26 42.421 -5.933 -11.133 1.00 0.00 C ATOM 368 C GLU A 26 41.345 -5.731 -10.064 1.00 0.00 C ATOM 369 O GLU A 26 40.988 -6.648 -9.337 1.00 0.00 O ATOM 370 CB GLU A 26 41.756 -6.214 -12.480 1.00 0.00 C ATOM 371 CG GLU A 26 42.837 -6.406 -13.546 1.00 0.00 C ATOM 372 CD GLU A 26 42.180 -6.665 -14.902 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.960 -6.680 -14.954 1.00 0.00 O ATOM 374 OE2 GLU A 26 42.906 -6.843 -15.865 1.00 0.00 O ATOM 0 H GLU A 26 42.783 -7.919 -10.430 1.00 0.00 H new ATOM 0 HA GLU A 26 43.030 -5.032 -11.206 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.133 -7.106 -12.412 1.00 0.00 H new ATOM 0 HB3 GLU A 26 41.101 -5.388 -12.755 1.00 0.00 H new ATOM 0 HG2 GLU A 26 43.470 -5.520 -13.600 1.00 0.00 H new ATOM 0 HG3 GLU A 26 43.482 -7.242 -13.278 1.00 0.00 H new ATOM 381 N LEU A 27 40.827 -4.527 -9.959 1.00 0.00 N ATOM 382 CA LEU A 27 39.781 -4.235 -8.932 1.00 0.00 C ATOM 383 C LEU A 27 38.427 -4.084 -9.609 1.00 0.00 C ATOM 384 O LEU A 27 38.287 -3.355 -10.574 1.00 0.00 O ATOM 385 CB LEU A 27 40.129 -2.927 -8.230 1.00 0.00 C ATOM 386 CG LEU A 27 41.573 -2.981 -7.732 1.00 0.00 C ATOM 387 CD1 LEU A 27 41.892 -1.696 -6.968 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.765 -4.196 -6.813 1.00 0.00 C ATOM 0 H LEU A 27 41.087 -3.733 -10.545 1.00 0.00 H new ATOM 0 HA LEU A 27 39.740 -5.052 -8.212 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.001 -2.089 -8.916 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.451 -2.760 -7.393 1.00 0.00 H new ATOM 0 HG LEU A 27 42.247 -3.074 -8.584 1.00 0.00 H new ATOM 0 HD11 LEU A 27 42.921 -1.731 -6.611 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.766 -0.839 -7.629 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.216 -1.601 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.797 -4.228 -6.462 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.093 -4.115 -5.958 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.542 -5.109 -7.365 1.00 0.00 H new ATOM 400 N ILE A 28 37.425 -4.763 -9.101 1.00 0.00 N ATOM 401 CA ILE A 28 36.055 -4.667 -9.699 1.00 0.00 C ATOM 402 C ILE A 28 35.053 -4.250 -8.632 1.00 0.00 C ATOM 403 O ILE A 28 35.009 -4.806 -7.556 1.00 0.00 O ATOM 404 CB ILE A 28 35.674 -6.013 -10.305 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.630 -6.309 -11.461 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.240 -5.954 -10.833 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.442 -7.748 -11.930 1.00 0.00 C ATOM 0 H ILE A 28 37.498 -5.382 -8.294 1.00 0.00 H new ATOM 0 HA ILE A 28 36.048 -3.913 -10.486 1.00 0.00 H new ATOM 0 HB ILE A 28 35.741 -6.795 -9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.443 -5.621 -12.285 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.661 -6.152 -11.142 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.972 -6.918 -11.265 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.560 -5.722 -10.014 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.165 -5.180 -11.597 1.00 0.00 H new ATOM 0 HD11 ILE A 28 37.125 -7.954 -12.754 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.651 -8.430 -11.106 1.00 0.00 H new ATOM 0 HD13 ILE A 28 35.415 -7.890 -12.266 1.00 0.00 H new ATOM 419 N CYS A 29 34.249 -3.263 -8.916 1.00 0.00 N ATOM 420 CA CYS A 29 33.253 -2.809 -7.907 1.00 0.00 C ATOM 421 C CYS A 29 32.250 -3.934 -7.645 1.00 0.00 C ATOM 422 O CYS A 29 31.915 -4.694 -8.532 1.00 0.00 O ATOM 423 CB CYS A 29 32.515 -1.586 -8.454 1.00 0.00 C ATOM 424 SG CYS A 29 33.595 -0.135 -8.367 1.00 0.00 S ATOM 0 H CYS A 29 34.239 -2.753 -9.799 1.00 0.00 H new ATOM 0 HA CYS A 29 33.758 -2.550 -6.977 1.00 0.00 H new ATOM 0 HB2 CYS A 29 32.210 -1.764 -9.485 1.00 0.00 H new ATOM 0 HB3 CYS A 29 31.606 -1.410 -7.879 1.00 0.00 H new ATOM 0 HG CYS A 29 34.282 -0.039 -9.466 1.00 0.00 H new ATOM 429 N THR A 30 31.768 -4.055 -6.433 1.00 0.00 N ATOM 430 CA THR A 30 30.789 -5.143 -6.132 1.00 0.00 C ATOM 431 C THR A 30 29.581 -5.001 -7.069 1.00 0.00 C ATOM 432 O THR A 30 28.831 -5.938 -7.259 1.00 0.00 O ATOM 433 CB THR A 30 30.327 -5.023 -4.656 1.00 0.00 C ATOM 434 OG1 THR A 30 30.943 -3.889 -4.077 1.00 0.00 O ATOM 435 CG2 THR A 30 30.717 -6.271 -3.851 1.00 0.00 C ATOM 0 H THR A 30 32.008 -3.453 -5.645 1.00 0.00 H new ATOM 0 HA THR A 30 31.255 -6.117 -6.284 1.00 0.00 H new ATOM 0 HB THR A 30 29.242 -4.926 -4.636 1.00 0.00 H new ATOM 0 HG1 THR A 30 31.914 -4.020 -4.054 1.00 0.00 H new ATOM 0 HG21 THR A 30 30.381 -6.159 -2.820 1.00 0.00 H new ATOM 0 HG22 THR A 30 30.247 -7.150 -4.292 1.00 0.00 H new ATOM 0 HG23 THR A 30 31.800 -6.391 -3.868 1.00 0.00 H new ATOM 443 N GLY A 31 29.385 -3.844 -7.648 1.00 0.00 N ATOM 444 CA GLY A 31 28.225 -3.660 -8.565 1.00 0.00 C ATOM 445 C GLY A 31 26.964 -3.406 -7.745 1.00 0.00 C ATOM 446 O GLY A 31 25.868 -3.381 -8.269 1.00 0.00 O ATOM 0 H GLY A 31 29.977 -3.023 -7.525 1.00 0.00 H new ATOM 0 HA2 GLY A 31 28.409 -2.822 -9.238 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.095 -4.546 -9.187 1.00 0.00 H new ATOM 450 N GLN A 32 27.113 -3.218 -6.461 1.00 0.00 N ATOM 451 CA GLN A 32 25.923 -2.970 -5.604 1.00 0.00 C ATOM 452 C GLN A 32 25.253 -1.672 -6.049 1.00 0.00 C ATOM 453 O GLN A 32 24.046 -1.602 -6.161 1.00 0.00 O ATOM 454 CB GLN A 32 26.362 -2.843 -4.143 1.00 0.00 C ATOM 455 CG GLN A 32 25.130 -2.676 -3.252 1.00 0.00 C ATOM 456 CD GLN A 32 25.568 -2.591 -1.792 1.00 0.00 C ATOM 457 OE1 GLN A 32 26.293 -1.691 -1.414 1.00 0.00 O ATOM 458 NE2 GLN A 32 25.160 -3.496 -0.945 1.00 0.00 N ATOM 0 H GLN A 32 28.008 -3.226 -5.971 1.00 0.00 H new ATOM 0 HA GLN A 32 25.222 -3.799 -5.698 1.00 0.00 H new ATOM 0 HB2 GLN A 32 26.924 -3.728 -3.843 1.00 0.00 H new ATOM 0 HB3 GLN A 32 27.028 -1.988 -4.025 1.00 0.00 H new ATOM 0 HG2 GLN A 32 24.584 -1.775 -3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 32 24.450 -3.517 -3.391 1.00 0.00 H new ATOM 0 HE21 GLN A 32 24.552 -4.252 -1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 32 25.449 -3.447 0.032 1.00 0.00 H new ATOM 467 N ASP A 33 26.032 -0.649 -6.306 1.00 0.00 N ATOM 468 CA ASP A 33 25.461 0.661 -6.753 1.00 0.00 C ATOM 469 C ASP A 33 26.151 1.090 -8.048 1.00 0.00 C ATOM 470 O ASP A 33 25.744 2.037 -8.692 1.00 0.00 O ATOM 471 CB ASP A 33 25.708 1.715 -5.671 1.00 0.00 C ATOM 472 CG ASP A 33 24.889 2.969 -5.982 1.00 0.00 C ATOM 473 OD1 ASP A 33 24.303 3.023 -7.050 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.864 3.857 -5.144 1.00 0.00 O ATOM 0 H ASP A 33 27.049 -0.666 -6.224 1.00 0.00 H new ATOM 0 HA ASP A 33 24.389 0.559 -6.924 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.431 1.320 -4.694 1.00 0.00 H new ATOM 0 HB3 ASP A 33 26.768 1.963 -5.625 1.00 0.00 H new ATOM 479 N CYS A 34 27.193 0.399 -8.435 1.00 0.00 N ATOM 480 CA CYS A 34 27.920 0.762 -9.692 1.00 0.00 C ATOM 481 C CYS A 34 28.344 -0.509 -10.430 1.00 0.00 C ATOM 482 O CYS A 34 27.523 -1.251 -10.931 1.00 0.00 O ATOM 483 CB CYS A 34 29.163 1.579 -9.340 1.00 0.00 C ATOM 484 SG CYS A 34 30.072 0.764 -7.999 1.00 0.00 S ATOM 0 H CYS A 34 27.574 -0.404 -7.934 1.00 0.00 H new ATOM 0 HA CYS A 34 27.261 1.349 -10.332 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.803 1.681 -10.216 1.00 0.00 H new ATOM 0 HB3 CYS A 34 28.874 2.586 -9.037 1.00 0.00 H new ATOM 0 HG CYS A 34 31.314 0.606 -8.350 1.00 0.00 H new ATOM 489 N GLY A 35 29.624 -0.761 -10.510 1.00 0.00 N ATOM 490 CA GLY A 35 30.126 -1.977 -11.225 1.00 0.00 C ATOM 491 C GLY A 35 31.360 -1.597 -12.047 1.00 0.00 C ATOM 492 O GLY A 35 31.733 -2.285 -12.975 1.00 0.00 O ATOM 0 H GLY A 35 30.352 -0.171 -10.107 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.377 -2.759 -10.508 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.349 -2.379 -11.876 1.00 0.00 H new ATOM 496 N LEU A 36 31.988 -0.503 -11.714 1.00 0.00 N ATOM 497 CA LEU A 36 33.190 -0.062 -12.470 1.00 0.00 C ATOM 498 C LEU A 36 34.389 -0.918 -12.085 1.00 0.00 C ATOM 499 O LEU A 36 34.422 -1.529 -11.024 1.00 0.00 O ATOM 500 CB LEU A 36 33.483 1.406 -12.147 1.00 0.00 C ATOM 501 CG LEU A 36 32.266 2.272 -12.494 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.566 3.727 -12.129 1.00 0.00 C ATOM 503 CD2 LEU A 36 31.954 2.167 -13.997 1.00 0.00 C ATOM 0 H LEU A 36 31.716 0.108 -10.944 1.00 0.00 H new ATOM 0 HA LEU A 36 33.003 -0.172 -13.538 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.726 1.513 -11.090 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.353 1.744 -12.710 1.00 0.00 H new ATOM 0 HG LEU A 36 31.401 1.922 -11.931 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.704 4.348 -12.373 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.774 3.799 -11.061 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.433 4.072 -12.692 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.088 2.786 -14.233 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.814 2.511 -14.572 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.739 1.129 -14.252 1.00 0.00 H new ATOM 515 N ALA A 37 35.377 -0.974 -12.949 1.00 0.00 N ATOM 516 CA ALA A 37 36.598 -1.786 -12.661 1.00 0.00 C ATOM 517 C ALA A 37 37.847 -0.942 -12.884 1.00 0.00 C ATOM 518 O ALA A 37 37.869 -0.041 -13.706 1.00 0.00 O ATOM 519 CB ALA A 37 36.633 -3.002 -13.586 1.00 0.00 C ATOM 0 H ALA A 37 35.387 -0.488 -13.846 1.00 0.00 H new ATOM 0 HA ALA A 37 36.570 -2.117 -11.623 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.524 -3.594 -13.375 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.745 -3.611 -13.420 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.655 -2.669 -14.624 1.00 0.00 H new ATOM 525 N TYR A 38 38.891 -1.228 -12.144 1.00 0.00 N ATOM 526 CA TYR A 38 40.162 -0.457 -12.284 1.00 0.00 C ATOM 527 C TYR A 38 41.354 -1.438 -12.301 1.00 0.00 C ATOM 528 O TYR A 38 41.483 -2.275 -11.412 1.00 0.00 O ATOM 529 CB TYR A 38 40.299 0.502 -11.098 1.00 0.00 C ATOM 530 CG TYR A 38 39.019 1.290 -10.957 1.00 0.00 C ATOM 531 CD1 TYR A 38 37.884 0.677 -10.418 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.961 2.625 -11.380 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.690 1.398 -10.294 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.768 3.347 -11.253 1.00 0.00 C ATOM 535 CZ TYR A 38 36.631 2.731 -10.715 1.00 0.00 C ATOM 536 OH TYR A 38 35.453 3.438 -10.595 1.00 0.00 O ATOM 0 H TYR A 38 38.915 -1.969 -11.444 1.00 0.00 H new ATOM 0 HA TYR A 38 40.151 0.113 -13.213 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.501 -0.056 -10.184 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.142 1.176 -11.253 1.00 0.00 H new ATOM 0 HD1 TYR A 38 37.928 -0.353 -10.097 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.836 3.096 -11.803 1.00 0.00 H new ATOM 0 HE1 TYR A 38 35.815 0.925 -9.873 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.725 4.379 -11.570 1.00 0.00 H new ATOM 0 HH TYR A 38 35.457 3.940 -9.753 1.00 0.00 H new ATOM 546 N PRO A 39 42.230 -1.352 -13.292 1.00 0.00 N ATOM 547 CA PRO A 39 43.414 -2.250 -13.382 1.00 0.00 C ATOM 548 C PRO A 39 44.527 -1.824 -12.420 1.00 0.00 C ATOM 549 O PRO A 39 44.493 -0.742 -11.868 1.00 0.00 O ATOM 550 CB PRO A 39 43.861 -2.114 -14.841 1.00 0.00 C ATOM 551 CG PRO A 39 43.468 -0.724 -15.228 1.00 0.00 C ATOM 552 CD PRO A 39 42.197 -0.403 -14.434 1.00 0.00 C ATOM 0 HA PRO A 39 43.178 -3.277 -13.103 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.936 -2.265 -14.942 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.374 -2.855 -15.475 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.263 -0.015 -14.994 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.285 -0.655 -16.300 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.192 0.632 -14.092 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.303 -0.542 -15.041 1.00 0.00 H new ATOM 560 N VAL A 40 45.508 -2.667 -12.214 1.00 0.00 N ATOM 561 CA VAL A 40 46.636 -2.330 -11.288 1.00 0.00 C ATOM 562 C VAL A 40 47.902 -2.106 -12.107 1.00 0.00 C ATOM 563 O VAL A 40 48.238 -2.892 -12.968 1.00 0.00 O ATOM 564 CB VAL A 40 46.849 -3.488 -10.308 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.140 -3.270 -9.510 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.658 -3.561 -9.348 1.00 0.00 C ATOM 0 H VAL A 40 45.577 -3.585 -12.653 1.00 0.00 H new ATOM 0 HA VAL A 40 46.401 -1.425 -10.728 1.00 0.00 H new ATOM 0 HB VAL A 40 46.931 -4.421 -10.865 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.283 -4.098 -8.816 1.00 0.00 H new ATOM 0 HG12 VAL A 40 48.987 -3.220 -10.195 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.069 -2.337 -8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.805 -4.384 -8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.578 -2.625 -8.796 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.743 -3.727 -9.916 1.00 0.00 H new ATOM 576 N ARG A 41 48.608 -1.032 -11.850 1.00 0.00 N ATOM 577 CA ARG A 41 49.856 -0.746 -12.620 1.00 0.00 C ATOM 578 C ARG A 41 51.079 -1.085 -11.764 1.00 0.00 C ATOM 579 O ARG A 41 51.402 -0.389 -10.825 1.00 0.00 O ATOM 580 CB ARG A 41 49.880 0.740 -12.991 1.00 0.00 C ATOM 581 CG ARG A 41 51.109 1.035 -13.848 1.00 0.00 C ATOM 582 CD ARG A 41 51.067 2.491 -14.313 1.00 0.00 C ATOM 583 NE ARG A 41 51.180 3.392 -13.132 1.00 0.00 N ATOM 584 CZ ARG A 41 51.070 4.684 -13.284 1.00 0.00 C ATOM 585 NH1 ARG A 41 50.854 5.185 -14.473 1.00 0.00 N ATOM 586 NH2 ARG A 41 51.170 5.475 -12.251 1.00 0.00 N ATOM 0 H ARG A 41 48.372 -0.340 -11.138 1.00 0.00 H new ATOM 0 HA ARG A 41 49.879 -1.352 -13.526 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.973 1.004 -13.535 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.899 1.350 -12.088 1.00 0.00 H new ATOM 0 HG2 ARG A 41 52.018 0.851 -13.275 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.134 0.367 -14.709 1.00 0.00 H new ATOM 0 HD2 ARG A 41 51.881 2.685 -15.011 1.00 0.00 H new ATOM 0 HD3 ARG A 41 50.137 2.687 -14.846 1.00 0.00 H new ATOM 0 HE ARG A 41 51.343 3.000 -12.205 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.772 4.566 -15.280 1.00 0.00 H new ATOM 0 HH12 ARG A 41 50.768 6.194 -14.593 1.00 0.00 H new ATOM 0 HH21 ARG A 41 51.334 5.084 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG A 41 51.084 6.484 -12.371 1.00 0.00 H new ATOM 600 N ASP A 42 51.759 -2.154 -12.086 1.00 0.00 N ATOM 601 CA ASP A 42 52.966 -2.544 -11.305 1.00 0.00 C ATOM 602 C ASP A 42 52.623 -2.627 -9.817 1.00 0.00 C ATOM 603 O ASP A 42 53.399 -2.212 -8.977 1.00 0.00 O ATOM 604 CB ASP A 42 54.070 -1.504 -11.515 1.00 0.00 C ATOM 605 CG ASP A 42 55.397 -2.048 -10.978 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.483 -3.246 -10.764 1.00 0.00 O ATOM 607 OD2 ASP A 42 56.306 -1.255 -10.789 1.00 0.00 O ATOM 0 H ASP A 42 51.528 -2.776 -12.861 1.00 0.00 H new ATOM 0 HA ASP A 42 53.311 -3.520 -11.648 1.00 0.00 H new ATOM 0 HB2 ASP A 42 54.164 -1.268 -12.575 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.812 -0.577 -11.004 1.00 0.00 H new ATOM 612 N GLY A 43 51.479 -3.162 -9.483 1.00 0.00 N ATOM 613 CA GLY A 43 51.098 -3.278 -8.043 1.00 0.00 C ATOM 614 C GLY A 43 50.499 -1.962 -7.550 1.00 0.00 C ATOM 615 O GLY A 43 50.181 -1.822 -6.384 1.00 0.00 O ATOM 0 H GLY A 43 50.791 -3.524 -10.144 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.377 -4.085 -7.914 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.974 -3.534 -7.447 1.00 0.00 H new ATOM 619 N ILE A 44 50.347 -0.995 -8.422 1.00 0.00 N ATOM 620 CA ILE A 44 49.771 0.320 -8.012 1.00 0.00 C ATOM 621 C ILE A 44 48.353 0.456 -8.600 1.00 0.00 C ATOM 622 O ILE A 44 48.197 0.707 -9.785 1.00 0.00 O ATOM 623 CB ILE A 44 50.657 1.443 -8.558 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.126 1.172 -8.181 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.204 2.776 -7.959 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.251 0.921 -6.674 1.00 0.00 C ATOM 0 H ILE A 44 50.600 -1.063 -9.408 1.00 0.00 H new ATOM 0 HA ILE A 44 49.723 0.383 -6.925 1.00 0.00 H new ATOM 0 HB ILE A 44 50.571 1.485 -9.644 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.497 0.308 -8.732 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.745 2.022 -8.467 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.831 3.580 -8.344 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.166 2.963 -8.232 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.292 2.736 -6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.294 0.731 -6.422 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.900 1.797 -6.129 1.00 0.00 H new ATOM 0 HD13 ILE A 44 51.648 0.056 -6.398 1.00 0.00 H new ATOM 638 N PRO A 45 47.321 0.296 -7.787 1.00 0.00 N ATOM 639 CA PRO A 45 45.908 0.428 -8.258 1.00 0.00 C ATOM 640 C PRO A 45 45.664 1.738 -9.009 1.00 0.00 C ATOM 641 O PRO A 45 46.128 2.785 -8.606 1.00 0.00 O ATOM 642 CB PRO A 45 45.089 0.393 -6.960 1.00 0.00 C ATOM 643 CG PRO A 45 45.932 -0.362 -5.989 1.00 0.00 C ATOM 644 CD PRO A 45 47.381 -0.038 -6.348 1.00 0.00 C ATOM 0 HA PRO A 45 45.642 -0.358 -8.964 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.878 1.400 -6.600 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.128 -0.098 -7.113 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.708 -0.065 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.743 -1.433 -6.059 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.762 0.796 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.039 -0.887 -6.161 1.00 0.00 H new ATOM 652 N VAL A 46 44.938 1.685 -10.093 1.00 0.00 N ATOM 653 CA VAL A 46 44.660 2.925 -10.873 1.00 0.00 C ATOM 654 C VAL A 46 43.400 3.591 -10.330 1.00 0.00 C ATOM 655 O VAL A 46 42.296 3.186 -10.625 1.00 0.00 O ATOM 656 CB VAL A 46 44.461 2.558 -12.344 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.134 3.816 -13.150 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.746 1.923 -12.878 1.00 0.00 C ATOM 0 H VAL A 46 44.524 0.834 -10.473 1.00 0.00 H new ATOM 0 HA VAL A 46 45.498 3.616 -10.783 1.00 0.00 H new ATOM 0 HB VAL A 46 43.636 1.852 -12.438 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.993 3.550 -14.198 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.220 4.268 -12.764 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.955 4.527 -13.063 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.612 1.658 -13.927 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.568 2.632 -12.785 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.974 1.025 -12.303 1.00 0.00 H new ATOM 668 N LEU A 47 43.563 4.614 -9.539 1.00 0.00 N ATOM 669 CA LEU A 47 42.386 5.321 -8.963 1.00 0.00 C ATOM 670 C LEU A 47 42.026 6.499 -9.865 1.00 0.00 C ATOM 671 O LEU A 47 41.615 7.541 -9.401 1.00 0.00 O ATOM 672 CB LEU A 47 42.749 5.836 -7.569 1.00 0.00 C ATOM 673 CG LEU A 47 43.286 4.679 -6.720 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.679 5.203 -5.337 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.215 3.587 -6.578 1.00 0.00 C ATOM 0 H LEU A 47 44.469 4.994 -9.265 1.00 0.00 H new ATOM 0 HA LEU A 47 41.537 4.642 -8.892 1.00 0.00 H new ATOM 0 HB2 LEU A 47 43.498 6.624 -7.645 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.872 6.275 -7.092 1.00 0.00 H new ATOM 0 HG LEU A 47 44.161 4.251 -7.209 1.00 0.00 H new ATOM 0 HD11 LEU A 47 44.061 4.381 -4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.451 5.965 -5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.805 5.636 -4.850 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.607 2.769 -5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.331 4.005 -6.095 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.946 3.211 -7.565 1.00 0.00 H new ATOM 687 N LEU A 48 42.191 6.337 -11.153 1.00 0.00 N ATOM 688 CA LEU A 48 41.877 7.444 -12.108 1.00 0.00 C ATOM 689 C LEU A 48 40.530 7.179 -12.780 1.00 0.00 C ATOM 690 O LEU A 48 40.290 6.126 -13.339 1.00 0.00 O ATOM 691 CB LEU A 48 42.974 7.510 -13.172 1.00 0.00 C ATOM 692 CG LEU A 48 44.345 7.659 -12.500 1.00 0.00 C ATOM 693 CD1 LEU A 48 45.433 7.708 -13.577 1.00 0.00 C ATOM 694 CD2 LEU A 48 44.386 8.949 -11.665 1.00 0.00 C ATOM 0 H LEU A 48 42.532 5.480 -11.588 1.00 0.00 H new ATOM 0 HA LEU A 48 41.827 8.390 -11.568 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.955 6.607 -13.783 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.794 8.352 -13.841 1.00 0.00 H new ATOM 0 HG LEU A 48 44.517 6.807 -11.842 1.00 0.00 H new ATOM 0 HD11 LEU A 48 46.409 7.814 -13.104 1.00 0.00 H new ATOM 0 HD12 LEU A 48 45.410 6.787 -14.159 1.00 0.00 H new ATOM 0 HD13 LEU A 48 45.255 8.558 -14.236 1.00 0.00 H new ATOM 0 HD21 LEU A 48 45.363 9.045 -11.192 1.00 0.00 H new ATOM 0 HD22 LEU A 48 44.210 9.808 -12.313 1.00 0.00 H new ATOM 0 HD23 LEU A 48 43.614 8.910 -10.897 1.00 0.00 H new ATOM 706 N VAL A 49 39.649 8.137 -12.722 1.00 0.00 N ATOM 707 CA VAL A 49 38.308 7.976 -13.339 1.00 0.00 C ATOM 708 C VAL A 49 38.448 7.864 -14.856 1.00 0.00 C ATOM 709 O VAL A 49 37.805 7.048 -15.487 1.00 0.00 O ATOM 710 CB VAL A 49 37.448 9.193 -12.996 1.00 0.00 C ATOM 711 CG1 VAL A 49 36.104 9.089 -13.715 1.00 0.00 C ATOM 712 CG2 VAL A 49 37.222 9.237 -11.484 1.00 0.00 C ATOM 0 H VAL A 49 39.805 9.036 -12.267 1.00 0.00 H new ATOM 0 HA VAL A 49 37.837 7.071 -12.954 1.00 0.00 H new ATOM 0 HB VAL A 49 37.955 10.103 -13.316 1.00 0.00 H new ATOM 0 HG11 VAL A 49 35.492 9.957 -13.470 1.00 0.00 H new ATOM 0 HG12 VAL A 49 36.269 9.054 -14.792 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.591 8.182 -13.397 1.00 0.00 H new ATOM 0 HG21 VAL A 49 36.609 10.103 -11.233 1.00 0.00 H new ATOM 0 HG22 VAL A 49 36.713 8.327 -11.166 1.00 0.00 H new ATOM 0 HG23 VAL A 49 38.183 9.312 -10.975 1.00 0.00 H new ATOM 722 N ASP A 50 39.272 8.686 -15.445 1.00 0.00 N ATOM 723 CA ASP A 50 39.442 8.643 -16.923 1.00 0.00 C ATOM 724 C ASP A 50 39.958 7.269 -17.346 1.00 0.00 C ATOM 725 O ASP A 50 39.634 6.785 -18.411 1.00 0.00 O ATOM 726 CB ASP A 50 40.446 9.718 -17.346 1.00 0.00 C ATOM 727 CG ASP A 50 41.700 9.607 -16.480 1.00 0.00 C ATOM 728 OD1 ASP A 50 41.575 9.742 -15.274 1.00 0.00 O ATOM 729 OD2 ASP A 50 42.763 9.394 -17.036 1.00 0.00 O ATOM 0 H ASP A 50 39.836 9.387 -14.964 1.00 0.00 H new ATOM 0 HA ASP A 50 38.481 8.827 -17.403 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.705 9.596 -18.398 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.003 10.708 -17.239 1.00 0.00 H new ATOM 734 N GLU A 51 40.759 6.642 -16.528 1.00 0.00 N ATOM 735 CA GLU A 51 41.296 5.297 -16.888 1.00 0.00 C ATOM 736 C GLU A 51 40.365 4.218 -16.320 1.00 0.00 C ATOM 737 O GLU A 51 40.694 3.048 -16.308 1.00 0.00 O ATOM 738 CB GLU A 51 42.699 5.142 -16.282 1.00 0.00 C ATOM 739 CG GLU A 51 43.494 4.091 -17.065 1.00 0.00 C ATOM 740 CD GLU A 51 43.874 4.660 -18.432 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.634 5.837 -18.650 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.397 3.910 -19.239 1.00 0.00 O ATOM 0 H GLU A 51 41.066 7.003 -15.625 1.00 0.00 H new ATOM 0 HA GLU A 51 41.353 5.192 -17.971 1.00 0.00 H new ATOM 0 HB2 GLU A 51 43.222 6.098 -16.306 1.00 0.00 H new ATOM 0 HB3 GLU A 51 42.622 4.847 -15.236 1.00 0.00 H new ATOM 0 HG2 GLU A 51 44.391 3.811 -16.513 1.00 0.00 H new ATOM 0 HG3 GLU A 51 42.900 3.186 -17.188 1.00 0.00 H new ATOM 749 N ALA A 52 39.213 4.607 -15.846 1.00 0.00 N ATOM 750 CA ALA A 52 38.263 3.611 -15.270 1.00 0.00 C ATOM 751 C ALA A 52 37.841 2.622 -16.352 1.00 0.00 C ATOM 752 O ALA A 52 37.707 2.977 -17.505 1.00 0.00 O ATOM 753 CB ALA A 52 37.023 4.335 -14.740 1.00 0.00 C ATOM 0 H ALA A 52 38.887 5.574 -15.832 1.00 0.00 H new ATOM 0 HA ALA A 52 38.752 3.076 -14.456 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.329 3.607 -14.319 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.318 5.044 -13.967 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.537 4.870 -15.556 1.00 0.00 H new ATOM 759 N ARG A 53 37.627 1.381 -15.987 1.00 0.00 N ATOM 760 CA ARG A 53 37.206 0.348 -16.984 1.00 0.00 C ATOM 761 C ARG A 53 35.762 -0.069 -16.708 1.00 0.00 C ATOM 762 O ARG A 53 35.360 -0.262 -15.570 1.00 0.00 O ATOM 763 CB ARG A 53 38.124 -0.871 -16.871 1.00 0.00 C ATOM 764 CG ARG A 53 37.750 -1.887 -17.947 1.00 0.00 C ATOM 765 CD ARG A 53 38.707 -3.074 -17.877 1.00 0.00 C ATOM 766 NE ARG A 53 38.447 -3.980 -19.027 1.00 0.00 N ATOM 767 CZ ARG A 53 39.158 -5.062 -19.174 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.094 -5.350 -18.308 1.00 0.00 N ATOM 769 NH2 ARG A 53 38.933 -5.855 -20.185 1.00 0.00 N ATOM 0 H ARG A 53 37.727 1.037 -15.032 1.00 0.00 H new ATOM 0 HA ARG A 53 37.275 0.762 -17.990 1.00 0.00 H new ATOM 0 HB2 ARG A 53 39.165 -0.569 -16.987 1.00 0.00 H new ATOM 0 HB3 ARG A 53 38.031 -1.320 -15.882 1.00 0.00 H new ATOM 0 HG2 ARG A 53 36.723 -2.224 -17.803 1.00 0.00 H new ATOM 0 HG3 ARG A 53 37.799 -1.424 -18.933 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.740 -2.726 -17.899 1.00 0.00 H new ATOM 0 HD3 ARG A 53 38.572 -3.611 -16.938 1.00 0.00 H new ATOM 0 HE ARG A 53 37.714 -3.755 -19.699 1.00 0.00 H new ATOM 0 HH11 ARG A 53 40.267 -4.728 -17.518 1.00 0.00 H new ATOM 0 HH12 ARG A 53 40.651 -6.197 -18.422 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.202 -5.628 -20.859 1.00 0.00 H new ATOM 0 HH22 ARG A 53 39.488 -6.702 -20.302 1.00 0.00 H new ATOM 783 N ARG A 54 34.975 -0.204 -17.745 1.00 0.00 N ATOM 784 CA ARG A 54 33.550 -0.601 -17.572 1.00 0.00 C ATOM 785 C ARG A 54 33.448 -2.136 -17.551 1.00 0.00 C ATOM 786 O ARG A 54 34.257 -2.823 -18.147 1.00 0.00 O ATOM 787 CB ARG A 54 32.730 -0.042 -18.746 1.00 0.00 C ATOM 788 CG ARG A 54 32.356 1.418 -18.469 1.00 0.00 C ATOM 789 CD ARG A 54 31.719 2.024 -19.720 1.00 0.00 C ATOM 790 NE ARG A 54 32.737 2.099 -20.802 1.00 0.00 N ATOM 791 CZ ARG A 54 32.378 2.426 -22.013 1.00 0.00 C ATOM 792 NH1 ARG A 54 31.123 2.683 -22.274 1.00 0.00 N ATOM 793 NH2 ARG A 54 33.272 2.495 -22.961 1.00 0.00 N ATOM 0 H ARG A 54 35.264 -0.054 -18.712 1.00 0.00 H new ATOM 0 HA ARG A 54 33.163 -0.203 -16.634 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.306 -0.111 -19.669 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.828 -0.637 -18.888 1.00 0.00 H new ATOM 0 HG2 ARG A 54 31.662 1.475 -17.630 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.243 1.985 -18.188 1.00 0.00 H new ATOM 0 HD2 ARG A 54 30.873 1.417 -20.042 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.332 3.019 -19.500 1.00 0.00 H new ATOM 0 HE ARG A 54 33.715 1.895 -20.597 1.00 0.00 H new ATOM 0 HH11 ARG A 54 30.426 2.628 -21.531 1.00 0.00 H new ATOM 0 HH12 ARG A 54 30.841 2.939 -23.220 1.00 0.00 H new ATOM 0 HH21 ARG A 54 34.250 2.293 -22.755 1.00 0.00 H new ATOM 0 HH22 ARG A 54 32.992 2.751 -23.908 1.00 0.00 H new ATOM 807 N PRO A 55 32.460 -2.671 -16.873 1.00 0.00 N ATOM 808 CA PRO A 55 32.252 -4.149 -16.779 1.00 0.00 C ATOM 809 C PRO A 55 31.896 -4.778 -18.132 1.00 0.00 C ATOM 810 O PRO A 55 31.220 -4.178 -18.945 1.00 0.00 O ATOM 811 CB PRO A 55 31.090 -4.292 -15.779 1.00 0.00 C ATOM 812 CG PRO A 55 30.365 -2.985 -15.840 1.00 0.00 C ATOM 813 CD PRO A 55 31.428 -1.930 -16.127 1.00 0.00 C ATOM 0 HA PRO A 55 33.157 -4.667 -16.463 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.435 -5.120 -16.051 1.00 0.00 H new ATOM 0 HB3 PRO A 55 31.458 -4.493 -14.773 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.605 -2.996 -16.621 1.00 0.00 H new ATOM 0 HG3 PRO A 55 29.853 -2.778 -14.900 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.025 -1.104 -16.713 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.827 -1.503 -15.207 1.00 0.00 H new