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 -8:sc= -7.22! USER MOD Set 1.2: A 16 CYS SG : rot 121:sc= -2.17! USER MOD Set 1.3: A 29 CYS SG : rot -14:sc= -1.22 USER MOD Set 1.4: A 34 CYS SG : rot -55:sc= -4.9! USER MOD Set 1.5: A 38 TYR OH : rot 156:sc= -0.226 USER MOD Single : A 17 HIS : no HD1:sc= -0.128 K(o=-0.13,f=-2.2!) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.189 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.882 1.527 0.534 1.00 0.00 N ATOM 177 CA ALA A 12 34.773 2.266 -0.137 1.00 0.00 C ATOM 178 C ALA A 12 35.173 2.568 -1.585 1.00 0.00 C ATOM 179 O ALA A 12 36.332 2.773 -1.889 1.00 0.00 O ATOM 180 CB ALA A 12 34.509 3.575 0.610 1.00 0.00 C ATOM 0 HA ALA A 12 33.867 1.659 -0.129 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.699 4.116 0.121 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.229 3.356 1.640 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.411 4.187 0.602 1.00 0.00 H new ATOM 186 N CYS A 13 34.224 2.587 -2.479 1.00 0.00 N ATOM 187 CA CYS A 13 34.545 2.864 -3.910 1.00 0.00 C ATOM 188 C CYS A 13 35.207 4.247 -4.040 1.00 0.00 C ATOM 189 O CYS A 13 34.937 5.136 -3.257 1.00 0.00 O ATOM 190 CB CYS A 13 33.247 2.832 -4.727 1.00 0.00 C ATOM 191 SG CYS A 13 32.087 1.655 -3.995 1.00 0.00 S ATOM 0 H CYS A 13 33.237 2.422 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 13 35.235 2.107 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 13 32.800 3.826 -4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 13 33.463 2.550 -5.758 1.00 0.00 H new ATOM 0 HG CYS A 13 32.684 0.985 -3.055 1.00 0.00 H new ATOM 196 N PRO A 14 36.054 4.440 -5.030 1.00 0.00 N ATOM 197 CA PRO A 14 36.734 5.755 -5.248 1.00 0.00 C ATOM 198 C PRO A 14 35.732 6.856 -5.625 1.00 0.00 C ATOM 199 O PRO A 14 35.991 8.032 -5.454 1.00 0.00 O ATOM 200 CB PRO A 14 37.712 5.483 -6.408 1.00 0.00 C ATOM 201 CG PRO A 14 37.162 4.282 -7.112 1.00 0.00 C ATOM 202 CD PRO A 14 36.464 3.445 -6.040 1.00 0.00 C ATOM 0 HA PRO A 14 37.233 6.112 -4.347 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.774 6.339 -7.080 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.720 5.295 -6.038 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.462 4.575 -7.894 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.958 3.714 -7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.606 2.910 -6.446 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.135 2.697 -5.616 1.00 0.00 H new ATOM 210 N ALA A 15 34.590 6.474 -6.139 1.00 0.00 N ATOM 211 CA ALA A 15 33.549 7.479 -6.539 1.00 0.00 C ATOM 212 C ALA A 15 32.219 7.120 -5.874 1.00 0.00 C ATOM 213 O ALA A 15 31.406 7.974 -5.575 1.00 0.00 O ATOM 214 CB ALA A 15 33.372 7.445 -8.061 1.00 0.00 C ATOM 0 H ALA A 15 34.329 5.501 -6.301 1.00 0.00 H new ATOM 0 HA ALA A 15 33.862 8.475 -6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.617 8.173 -8.356 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.319 7.689 -8.543 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.054 6.449 -8.368 1.00 0.00 H new ATOM 220 N CYS A 16 31.990 5.854 -5.649 1.00 0.00 N ATOM 221 CA CYS A 16 30.712 5.406 -5.012 1.00 0.00 C ATOM 222 C CYS A 16 30.946 5.194 -3.507 1.00 0.00 C ATOM 223 O CYS A 16 31.959 5.592 -2.964 1.00 0.00 O ATOM 224 CB CYS A 16 30.237 4.083 -5.676 1.00 0.00 C ATOM 225 SG CYS A 16 31.376 3.608 -7.007 1.00 0.00 S ATOM 0 H CYS A 16 32.639 5.102 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 16 29.941 6.164 -5.151 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.187 3.290 -4.930 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.231 4.209 -6.076 1.00 0.00 H new ATOM 0 HG CYS A 16 31.868 2.431 -6.758 1.00 0.00 H new ATOM 230 N HIS A 17 30.005 4.575 -2.835 1.00 0.00 N ATOM 231 CA HIS A 17 30.144 4.325 -1.363 1.00 0.00 C ATOM 232 C HIS A 17 29.970 2.832 -1.079 1.00 0.00 C ATOM 233 O HIS A 17 29.682 2.429 0.030 1.00 0.00 O ATOM 234 CB HIS A 17 29.064 5.110 -0.621 1.00 0.00 C ATOM 235 CG HIS A 17 27.704 4.696 -1.120 1.00 0.00 C ATOM 236 ND1 HIS A 17 27.225 5.073 -2.368 1.00 0.00 N ATOM 237 CD2 HIS A 17 26.704 3.947 -0.547 1.00 0.00 C ATOM 238 CE1 HIS A 17 25.990 4.557 -2.503 1.00 0.00 C ATOM 239 NE2 HIS A 17 25.626 3.865 -1.422 1.00 0.00 N ATOM 0 H HIS A 17 29.138 4.229 -3.246 1.00 0.00 H new ATOM 0 HA HIS A 17 31.131 4.644 -1.028 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.140 4.928 0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.208 6.180 -0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.748 3.492 0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.370 4.687 -3.378 1.00 0.00 H new ATOM 0 HE2 HIS A 17 24.743 3.378 -1.269 1.00 0.00 H new ATOM 247 N ALA A 18 30.132 2.012 -2.082 1.00 0.00 N ATOM 248 CA ALA A 18 29.970 0.534 -1.901 1.00 0.00 C ATOM 249 C ALA A 18 31.346 -0.116 -1.650 1.00 0.00 C ATOM 250 O ALA A 18 32.353 0.563 -1.582 1.00 0.00 O ATOM 251 CB ALA A 18 29.330 -0.040 -3.181 1.00 0.00 C ATOM 0 H ALA A 18 30.372 2.303 -3.030 1.00 0.00 H new ATOM 0 HA ALA A 18 29.332 0.324 -1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.202 -1.117 -3.072 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.358 0.426 -3.343 1.00 0.00 H new ATOM 0 HB3 ALA A 18 29.977 0.164 -4.034 1.00 0.00 H new ATOM 257 N PRO A 19 31.390 -1.424 -1.514 1.00 0.00 N ATOM 258 CA PRO A 19 32.656 -2.162 -1.281 1.00 0.00 C ATOM 259 C PRO A 19 33.397 -2.537 -2.587 1.00 0.00 C ATOM 260 O PRO A 19 32.875 -2.450 -3.696 1.00 0.00 O ATOM 261 CB PRO A 19 32.204 -3.407 -0.499 1.00 0.00 C ATOM 262 CG PRO A 19 30.754 -3.629 -0.863 1.00 0.00 C ATOM 263 CD PRO A 19 30.243 -2.346 -1.561 1.00 0.00 C ATOM 0 HA PRO A 19 33.386 -1.557 -0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.809 -4.274 -0.764 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.317 -3.255 0.574 1.00 0.00 H new ATOM 0 HG2 PRO A 19 30.653 -4.490 -1.524 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.164 -3.840 0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.936 -2.547 -2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.377 -1.930 -1.045 1.00 0.00 H new ATOM 271 N LEU A 20 34.629 -2.948 -2.451 1.00 0.00 N ATOM 272 CA LEU A 20 35.452 -3.332 -3.638 1.00 0.00 C ATOM 273 C LEU A 20 35.720 -4.831 -3.612 1.00 0.00 C ATOM 274 O LEU A 20 35.800 -5.439 -2.563 1.00 0.00 O ATOM 275 CB LEU A 20 36.786 -2.589 -3.577 1.00 0.00 C ATOM 276 CG LEU A 20 36.543 -1.079 -3.659 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.871 -0.340 -3.473 1.00 0.00 C ATOM 278 CD2 LEU A 20 35.941 -0.721 -5.029 1.00 0.00 C ATOM 0 H LEU A 20 35.108 -3.036 -1.555 1.00 0.00 H new ATOM 0 HA LEU A 20 34.917 -3.073 -4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.307 -2.833 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.428 -2.908 -4.398 1.00 0.00 H new ATOM 0 HG LEU A 20 35.847 -0.782 -2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.700 0.735 -3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.292 -0.588 -2.499 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.567 -0.640 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.770 0.354 -5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.631 -1.018 -5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 20 34.994 -1.245 -5.159 1.00 0.00 H new ATOM 290 N GLU A 21 35.866 -5.430 -4.767 1.00 0.00 N ATOM 291 CA GLU A 21 36.140 -6.895 -4.831 1.00 0.00 C ATOM 292 C GLU A 21 37.365 -7.128 -5.719 1.00 0.00 C ATOM 293 O GLU A 21 37.395 -6.756 -6.881 1.00 0.00 O ATOM 294 CB GLU A 21 34.919 -7.604 -5.417 1.00 0.00 C ATOM 295 CG GLU A 21 35.121 -9.118 -5.360 1.00 0.00 C ATOM 296 CD GLU A 21 33.868 -9.822 -5.883 1.00 0.00 C ATOM 297 OE1 GLU A 21 32.837 -9.172 -5.965 1.00 0.00 O ATOM 298 OE2 GLU A 21 33.957 -10.999 -6.186 1.00 0.00 O ATOM 0 H GLU A 21 35.807 -4.963 -5.672 1.00 0.00 H new ATOM 0 HA GLU A 21 36.337 -7.291 -3.835 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.024 -7.326 -4.860 1.00 0.00 H new ATOM 0 HB3 GLU A 21 34.764 -7.287 -6.448 1.00 0.00 H new ATOM 0 HG2 GLU A 21 35.987 -9.402 -5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.325 -9.430 -4.336 1.00 0.00 H new ATOM 305 N GLU A 22 38.383 -7.733 -5.171 1.00 0.00 N ATOM 306 CA GLU A 22 39.616 -7.993 -5.964 1.00 0.00 C ATOM 307 C GLU A 22 39.390 -9.206 -6.860 1.00 0.00 C ATOM 308 O GLU A 22 38.869 -10.215 -6.426 1.00 0.00 O ATOM 309 CB GLU A 22 40.786 -8.273 -5.018 1.00 0.00 C ATOM 310 CG GLU A 22 42.056 -8.536 -5.832 1.00 0.00 C ATOM 311 CD GLU A 22 43.238 -8.721 -4.882 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.373 -9.806 -4.341 1.00 0.00 O ATOM 313 OE2 GLU A 22 43.987 -7.774 -4.708 1.00 0.00 O ATOM 0 H GLU A 22 38.413 -8.059 -4.205 1.00 0.00 H new ATOM 0 HA GLU A 22 39.846 -7.120 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.939 -7.424 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 22 40.560 -9.135 -4.390 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.928 -9.426 -6.449 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.246 -7.703 -6.509 1.00 0.00 H new ATOM 320 N ARG A 23 39.791 -9.125 -8.105 1.00 0.00 N ATOM 321 CA ARG A 23 39.612 -10.293 -9.029 1.00 0.00 C ATOM 322 C ARG A 23 40.941 -10.589 -9.697 1.00 0.00 C ATOM 323 O ARG A 23 41.329 -9.873 -10.595 1.00 0.00 O ATOM 324 CB ARG A 23 38.575 -9.947 -10.100 1.00 0.00 C ATOM 325 CG ARG A 23 38.336 -11.162 -10.999 1.00 0.00 C ATOM 326 CD ARG A 23 37.299 -10.810 -12.064 1.00 0.00 C ATOM 327 NE ARG A 23 36.957 -12.033 -12.849 1.00 0.00 N ATOM 328 CZ ARG A 23 37.680 -12.377 -13.883 1.00 0.00 C ATOM 329 NH1 ARG A 23 38.714 -11.661 -14.232 1.00 0.00 N ATOM 330 NH2 ARG A 23 37.368 -13.444 -14.566 1.00 0.00 N ATOM 0 H ARG A 23 40.233 -8.306 -8.522 1.00 0.00 H new ATOM 0 HA ARG A 23 39.271 -11.162 -8.466 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.640 -9.641 -9.630 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.922 -9.104 -10.697 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.269 -11.467 -11.472 1.00 0.00 H new ATOM 0 HG3 ARG A 23 37.989 -12.006 -10.403 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.403 -10.404 -11.594 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.690 -10.037 -12.726 1.00 0.00 H new ATOM 0 HE ARG A 23 36.156 -12.603 -12.578 1.00 0.00 H new ATOM 0 HH11 ARG A 23 38.962 -10.828 -13.697 1.00 0.00 H new ATOM 0 HH12 ARG A 23 39.274 -11.934 -15.039 1.00 0.00 H new ATOM 0 HH21 ARG A 23 36.562 -14.007 -14.293 1.00 0.00 H new ATOM 0 HH22 ARG A 23 37.930 -13.715 -15.373 1.00 0.00 H new ATOM 344 N ASP A 24 41.613 -11.649 -9.259 1.00 0.00 N ATOM 345 CA ASP A 24 42.947 -12.064 -9.832 1.00 0.00 C ATOM 346 C ASP A 24 43.137 -11.508 -11.243 1.00 0.00 C ATOM 347 O ASP A 24 42.948 -12.201 -12.222 1.00 0.00 O ATOM 348 CB ASP A 24 43.026 -13.594 -9.884 1.00 0.00 C ATOM 349 CG ASP A 24 43.172 -14.156 -8.467 1.00 0.00 C ATOM 350 OD1 ASP A 24 43.473 -13.384 -7.573 1.00 0.00 O ATOM 351 OD2 ASP A 24 42.982 -15.351 -8.300 1.00 0.00 O ATOM 0 H ASP A 24 41.279 -12.255 -8.509 1.00 0.00 H new ATOM 0 HA ASP A 24 43.733 -11.665 -9.191 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.129 -13.998 -10.354 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.873 -13.903 -10.496 1.00 0.00 H new ATOM 356 N ALA A 25 43.488 -10.248 -11.332 1.00 0.00 N ATOM 357 CA ALA A 25 43.681 -9.574 -12.652 1.00 0.00 C ATOM 358 C ALA A 25 43.470 -8.069 -12.459 1.00 0.00 C ATOM 359 O ALA A 25 44.063 -7.259 -13.143 1.00 0.00 O ATOM 360 CB ALA A 25 42.659 -10.102 -13.682 1.00 0.00 C ATOM 0 H ALA A 25 43.652 -9.646 -10.525 1.00 0.00 H new ATOM 0 HA ALA A 25 44.686 -9.779 -13.022 1.00 0.00 H new ATOM 0 HB1 ALA A 25 42.813 -9.601 -14.638 1.00 0.00 H new ATOM 0 HB2 ALA A 25 42.793 -11.176 -13.810 1.00 0.00 H new ATOM 0 HB3 ALA A 25 41.648 -9.902 -13.327 1.00 0.00 H new ATOM 366 N GLU A 26 42.622 -7.699 -11.529 1.00 0.00 N ATOM 367 CA GLU A 26 42.355 -6.247 -11.289 1.00 0.00 C ATOM 368 C GLU A 26 41.369 -6.059 -10.126 1.00 0.00 C ATOM 369 O GLU A 26 40.978 -7.011 -9.448 1.00 0.00 O ATOM 370 CB GLU A 26 41.754 -5.628 -12.552 1.00 0.00 C ATOM 371 CG GLU A 26 40.583 -6.485 -13.042 1.00 0.00 C ATOM 372 CD GLU A 26 40.005 -5.871 -14.318 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.042 -4.657 -14.436 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.539 -6.624 -15.157 1.00 0.00 O ATOM 0 H GLU A 26 42.104 -8.339 -10.927 1.00 0.00 H new ATOM 0 HA GLU A 26 43.297 -5.759 -11.037 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.413 -4.614 -12.344 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.514 -5.555 -13.330 1.00 0.00 H new ATOM 0 HG2 GLU A 26 40.919 -7.504 -13.235 1.00 0.00 H new ATOM 0 HG3 GLU A 26 39.813 -6.544 -12.272 1.00 0.00 H new ATOM 381 N LEU A 27 40.960 -4.823 -9.893 1.00 0.00 N ATOM 382 CA LEU A 27 39.998 -4.543 -8.782 1.00 0.00 C ATOM 383 C LEU A 27 38.619 -4.268 -9.376 1.00 0.00 C ATOM 384 O LEU A 27 38.470 -3.466 -10.283 1.00 0.00 O ATOM 385 CB LEU A 27 40.467 -3.315 -7.999 1.00 0.00 C ATOM 386 CG LEU A 27 41.940 -3.481 -7.618 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.393 -2.278 -6.787 1.00 0.00 C ATOM 388 CD2 LEU A 27 42.125 -4.771 -6.810 1.00 0.00 C ATOM 0 H LEU A 27 41.254 -4.005 -10.426 1.00 0.00 H new ATOM 0 HA LEU A 27 39.948 -5.402 -8.113 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.336 -2.416 -8.601 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.861 -3.190 -7.102 1.00 0.00 H new ATOM 0 HG LEU A 27 42.543 -3.540 -8.524 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.442 -2.397 -6.516 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.270 -1.366 -7.371 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.790 -2.213 -5.882 1.00 0.00 H new ATOM 0 HD21 LEU A 27 43.175 -4.885 -6.541 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.522 -4.722 -5.903 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.810 -5.625 -7.410 1.00 0.00 H new ATOM 400 N ILE A 28 37.607 -4.935 -8.875 1.00 0.00 N ATOM 401 CA ILE A 28 36.224 -4.739 -9.400 1.00 0.00 C ATOM 402 C ILE A 28 35.399 -3.978 -8.371 1.00 0.00 C ATOM 403 O ILE A 28 35.389 -4.309 -7.196 1.00 0.00 O ATOM 404 CB ILE A 28 35.590 -6.112 -9.666 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.448 -6.895 -10.688 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.156 -5.940 -10.189 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.129 -6.474 -12.134 1.00 0.00 C ATOM 0 H ILE A 28 37.684 -5.613 -8.117 1.00 0.00 H new ATOM 0 HA ILE A 28 36.254 -4.168 -10.328 1.00 0.00 H new ATOM 0 HB ILE A 28 35.552 -6.675 -8.734 1.00 0.00 H new ATOM 0 HG12 ILE A 28 37.505 -6.725 -10.483 1.00 0.00 H new ATOM 0 HG13 ILE A 28 36.269 -7.964 -10.571 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.716 -6.920 -10.374 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.559 -5.409 -9.447 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.173 -5.369 -11.117 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.750 -7.044 -12.824 1.00 0.00 H new ATOM 0 HD12 ILE A 28 35.078 -6.669 -12.346 1.00 0.00 H new ATOM 0 HD13 ILE A 28 36.333 -5.410 -12.257 1.00 0.00 H new ATOM 419 N CYS A 29 34.710 -2.953 -8.801 1.00 0.00 N ATOM 420 CA CYS A 29 33.884 -2.163 -7.849 1.00 0.00 C ATOM 421 C CYS A 29 32.633 -2.974 -7.509 1.00 0.00 C ATOM 422 O CYS A 29 31.886 -3.362 -8.388 1.00 0.00 O ATOM 423 CB CYS A 29 33.518 -0.834 -8.509 1.00 0.00 C ATOM 424 SG CYS A 29 33.055 0.372 -7.253 1.00 0.00 S ATOM 0 H CYS A 29 34.685 -2.632 -9.769 1.00 0.00 H new ATOM 0 HA CYS A 29 34.429 -1.955 -6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 29 34.363 -0.462 -9.088 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.693 -0.980 -9.206 1.00 0.00 H new ATOM 0 HG CYS A 29 32.850 -0.236 -6.122 1.00 0.00 H new ATOM 429 N THR A 30 32.396 -3.254 -6.242 1.00 0.00 N ATOM 430 CA THR A 30 31.208 -4.061 -5.871 1.00 0.00 C ATOM 431 C THR A 30 29.991 -3.147 -5.759 1.00 0.00 C ATOM 432 O THR A 30 30.114 -1.962 -5.555 1.00 0.00 O ATOM 433 CB THR A 30 31.489 -4.764 -4.530 1.00 0.00 C ATOM 434 OG1 THR A 30 32.872 -5.089 -4.452 1.00 0.00 O ATOM 435 CG2 THR A 30 30.663 -6.049 -4.416 1.00 0.00 C ATOM 0 H THR A 30 32.979 -2.954 -5.460 1.00 0.00 H new ATOM 0 HA THR A 30 31.004 -4.814 -6.632 1.00 0.00 H new ATOM 0 HB THR A 30 31.214 -4.093 -3.716 1.00 0.00 H new ATOM 0 HG1 THR A 30 33.056 -5.535 -3.599 1.00 0.00 H new ATOM 0 HG21 THR A 30 30.874 -6.533 -3.463 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.602 -5.806 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.925 -6.723 -5.231 1.00 0.00 H new ATOM 443 N GLY A 31 28.820 -3.702 -5.891 1.00 0.00 N ATOM 444 CA GLY A 31 27.561 -2.890 -5.796 1.00 0.00 C ATOM 445 C GLY A 31 26.779 -2.973 -7.110 1.00 0.00 C ATOM 446 O GLY A 31 27.274 -3.437 -8.119 1.00 0.00 O ATOM 0 H GLY A 31 28.673 -4.697 -6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 31 26.945 -3.255 -4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.805 -1.851 -5.574 1.00 0.00 H new ATOM 450 N GLN A 32 25.553 -2.525 -7.092 1.00 0.00 N ATOM 451 CA GLN A 32 24.713 -2.565 -8.325 1.00 0.00 C ATOM 452 C GLN A 32 25.147 -1.453 -9.283 1.00 0.00 C ATOM 453 O GLN A 32 25.462 -1.693 -10.432 1.00 0.00 O ATOM 454 CB GLN A 32 23.243 -2.357 -7.938 1.00 0.00 C ATOM 455 CG GLN A 32 22.362 -2.416 -9.188 1.00 0.00 C ATOM 456 CD GLN A 32 20.894 -2.313 -8.775 1.00 0.00 C ATOM 457 OE1 GLN A 32 20.480 -1.326 -8.198 1.00 0.00 O ATOM 458 NE2 GLN A 32 20.082 -3.298 -9.043 1.00 0.00 N ATOM 0 H GLN A 32 25.094 -2.130 -6.271 1.00 0.00 H new ATOM 0 HA GLN A 32 24.834 -3.530 -8.816 1.00 0.00 H new ATOM 0 HB2 GLN A 32 22.933 -3.123 -7.227 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.121 -1.394 -7.442 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.619 -1.603 -9.867 1.00 0.00 H new ATOM 0 HG3 GLN A 32 22.536 -3.348 -9.726 1.00 0.00 H new ATOM 0 HE21 GLN A 32 20.428 -4.127 -9.527 1.00 0.00 H new ATOM 0 HE22 GLN A 32 19.101 -3.240 -8.769 1.00 0.00 H new ATOM 467 N ASP A 33 25.156 -0.235 -8.815 1.00 0.00 N ATOM 468 CA ASP A 33 25.559 0.906 -9.688 1.00 0.00 C ATOM 469 C ASP A 33 27.084 0.977 -9.758 1.00 0.00 C ATOM 470 O ASP A 33 27.653 1.796 -10.451 1.00 0.00 O ATOM 471 CB ASP A 33 25.007 2.206 -9.102 1.00 0.00 C ATOM 472 CG ASP A 33 25.230 3.348 -10.093 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.555 3.060 -11.232 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.067 4.492 -9.698 1.00 0.00 O ATOM 0 H ASP A 33 24.901 0.021 -7.861 1.00 0.00 H new ATOM 0 HA ASP A 33 25.160 0.762 -10.692 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.944 2.098 -8.889 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.501 2.429 -8.156 1.00 0.00 H new ATOM 479 N CYS A 34 27.745 0.119 -9.037 1.00 0.00 N ATOM 480 CA CYS A 34 29.233 0.120 -9.045 1.00 0.00 C ATOM 481 C CYS A 34 29.746 -0.631 -10.278 1.00 0.00 C ATOM 482 O CYS A 34 29.541 -0.214 -11.401 1.00 0.00 O ATOM 483 CB CYS A 34 29.735 -0.570 -7.777 1.00 0.00 C ATOM 484 SG CYS A 34 29.518 0.534 -6.356 1.00 0.00 S ATOM 0 H CYS A 34 27.317 -0.587 -8.439 1.00 0.00 H new ATOM 0 HA CYS A 34 29.600 1.146 -9.078 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.188 -1.499 -7.615 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.787 -0.835 -7.887 1.00 0.00 H new ATOM 0 HG CYS A 34 30.101 1.671 -6.597 1.00 0.00 H new ATOM 489 N GLY A 35 30.408 -1.739 -10.079 1.00 0.00 N ATOM 490 CA GLY A 35 30.935 -2.518 -11.235 1.00 0.00 C ATOM 491 C GLY A 35 32.306 -1.988 -11.625 1.00 0.00 C ATOM 492 O GLY A 35 33.280 -2.707 -11.541 1.00 0.00 O ATOM 0 H GLY A 35 30.607 -2.139 -9.162 1.00 0.00 H new ATOM 0 HA2 GLY A 35 31.003 -3.574 -10.974 1.00 0.00 H new ATOM 0 HA3 GLY A 35 30.251 -2.442 -12.080 1.00 0.00 H new ATOM 496 N LEU A 36 32.372 -0.733 -12.040 1.00 0.00 N ATOM 497 CA LEU A 36 33.673 -0.084 -12.459 1.00 0.00 C ATOM 498 C LEU A 36 34.888 -0.964 -12.123 1.00 0.00 C ATOM 499 O LEU A 36 35.068 -1.405 -10.999 1.00 0.00 O ATOM 500 CB LEU A 36 33.820 1.268 -11.748 1.00 0.00 C ATOM 501 CG LEU A 36 32.582 2.137 -12.013 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.732 3.475 -11.278 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.434 2.393 -13.521 1.00 0.00 C ATOM 0 H LEU A 36 31.561 -0.118 -12.107 1.00 0.00 H new ATOM 0 HA LEU A 36 33.643 0.052 -13.540 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.943 1.113 -10.676 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.716 1.779 -12.101 1.00 0.00 H new ATOM 0 HG LEU A 36 31.695 1.617 -11.651 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.854 4.093 -11.465 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.827 3.293 -10.207 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.622 3.990 -11.639 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.554 3.010 -13.701 1.00 0.00 H new ATOM 0 HD22 LEU A 36 33.320 2.909 -13.891 1.00 0.00 H new ATOM 0 HD23 LEU A 36 32.323 1.442 -14.042 1.00 0.00 H new ATOM 515 N ALA A 37 35.705 -1.250 -13.105 1.00 0.00 N ATOM 516 CA ALA A 37 36.896 -2.126 -12.871 1.00 0.00 C ATOM 517 C ALA A 37 38.167 -1.291 -12.958 1.00 0.00 C ATOM 518 O ALA A 37 38.364 -0.532 -13.891 1.00 0.00 O ATOM 519 CB ALA A 37 36.933 -3.222 -13.938 1.00 0.00 C ATOM 0 H ALA A 37 35.599 -0.914 -14.062 1.00 0.00 H new ATOM 0 HA ALA A 37 36.828 -2.579 -11.882 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.799 -3.863 -13.772 1.00 0.00 H new ATOM 0 HB2 ALA A 37 36.023 -3.819 -13.878 1.00 0.00 H new ATOM 0 HB3 ALA A 37 37.003 -2.766 -14.926 1.00 0.00 H new ATOM 525 N TYR A 38 39.032 -1.427 -11.978 1.00 0.00 N ATOM 526 CA TYR A 38 40.310 -0.652 -11.969 1.00 0.00 C ATOM 527 C TYR A 38 41.496 -1.625 -12.144 1.00 0.00 C ATOM 528 O TYR A 38 41.685 -2.523 -11.324 1.00 0.00 O ATOM 529 CB TYR A 38 40.446 0.092 -10.633 1.00 0.00 C ATOM 530 CG TYR A 38 39.098 0.652 -10.234 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.481 1.618 -11.038 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.464 0.211 -9.063 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.231 2.140 -10.676 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.214 0.733 -8.703 1.00 0.00 C ATOM 535 CZ TYR A 38 36.600 1.699 -9.509 1.00 0.00 C ATOM 536 OH TYR A 38 35.367 2.213 -9.157 1.00 0.00 O ATOM 0 H TYR A 38 38.903 -2.048 -11.179 1.00 0.00 H new ATOM 0 HA TYR A 38 40.308 0.070 -12.785 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.814 -0.585 -9.862 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.175 0.897 -10.724 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.969 1.962 -11.938 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.939 -0.531 -8.439 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.755 2.883 -11.299 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.724 0.390 -7.804 1.00 0.00 H new ATOM 0 HH TYR A 38 34.900 1.575 -8.579 1.00 0.00 H new ATOM 546 N PRO A 39 42.293 -1.470 -13.191 1.00 0.00 N ATOM 547 CA PRO A 39 43.465 -2.351 -13.430 1.00 0.00 C ATOM 548 C PRO A 39 44.666 -1.942 -12.568 1.00 0.00 C ATOM 549 O PRO A 39 44.705 -0.860 -12.008 1.00 0.00 O ATOM 550 CB PRO A 39 43.758 -2.165 -14.922 1.00 0.00 C ATOM 551 CG PRO A 39 43.339 -0.762 -15.218 1.00 0.00 C ATOM 552 CD PRO A 39 42.173 -0.451 -14.267 1.00 0.00 C ATOM 0 HA PRO A 39 43.269 -3.390 -13.164 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.815 -2.317 -15.140 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.202 -2.881 -15.527 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.165 -0.068 -15.061 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.030 -0.660 -16.258 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.245 0.560 -13.867 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.213 -0.524 -14.778 1.00 0.00 H new ATOM 560 N VAL A 40 45.643 -2.806 -12.459 1.00 0.00 N ATOM 561 CA VAL A 40 46.857 -2.496 -11.641 1.00 0.00 C ATOM 562 C VAL A 40 48.037 -2.253 -12.579 1.00 0.00 C ATOM 563 O VAL A 40 48.290 -3.027 -13.483 1.00 0.00 O ATOM 564 CB VAL A 40 47.162 -3.680 -10.716 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.532 -3.488 -10.057 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.084 -3.769 -9.633 1.00 0.00 C ATOM 0 H VAL A 40 45.652 -3.723 -12.906 1.00 0.00 H new ATOM 0 HA VAL A 40 46.683 -1.606 -11.036 1.00 0.00 H new ATOM 0 HB VAL A 40 47.172 -4.600 -11.301 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.742 -4.333 -9.401 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.301 -3.427 -10.827 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.529 -2.568 -9.473 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.299 -4.610 -8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 40 46.074 -2.847 -9.052 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.110 -3.914 -10.100 1.00 0.00 H new ATOM 576 N ARG A 41 48.757 -1.177 -12.372 1.00 0.00 N ATOM 577 CA ARG A 41 49.930 -0.860 -13.248 1.00 0.00 C ATOM 578 C ARG A 41 51.203 -0.804 -12.404 1.00 0.00 C ATOM 579 O ARG A 41 51.283 -0.094 -11.421 1.00 0.00 O ATOM 580 CB ARG A 41 49.695 0.492 -13.928 1.00 0.00 C ATOM 581 CG ARG A 41 50.853 0.796 -14.878 1.00 0.00 C ATOM 582 CD ARG A 41 50.570 2.098 -15.626 1.00 0.00 C ATOM 583 NE ARG A 41 51.734 2.429 -16.500 1.00 0.00 N ATOM 584 CZ ARG A 41 51.817 1.937 -17.708 1.00 0.00 C ATOM 585 NH1 ARG A 41 50.888 1.137 -18.159 1.00 0.00 N ATOM 586 NH2 ARG A 41 52.836 2.239 -18.463 1.00 0.00 N ATOM 0 H ARG A 41 48.582 -0.500 -11.629 1.00 0.00 H new ATOM 0 HA ARG A 41 50.043 -1.635 -14.006 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.754 0.475 -14.479 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.611 1.278 -13.178 1.00 0.00 H new ATOM 0 HG2 ARG A 41 51.784 0.881 -14.318 1.00 0.00 H new ATOM 0 HG3 ARG A 41 50.981 -0.022 -15.586 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.667 1.996 -16.227 1.00 0.00 H new ATOM 0 HD3 ARG A 41 50.392 2.907 -14.917 1.00 0.00 H new ATOM 0 HE ARG A 41 52.470 3.044 -16.152 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.093 0.894 -17.568 1.00 0.00 H new ATOM 0 HH12 ARG A 41 50.957 0.756 -19.102 1.00 0.00 H new ATOM 0 HH21 ARG A 41 53.566 2.858 -18.111 1.00 0.00 H new ATOM 0 HH22 ARG A 41 52.903 1.856 -19.406 1.00 0.00 H new ATOM 600 N ASP A 42 52.203 -1.551 -12.786 1.00 0.00 N ATOM 601 CA ASP A 42 53.478 -1.549 -12.017 1.00 0.00 C ATOM 602 C ASP A 42 53.200 -1.913 -10.558 1.00 0.00 C ATOM 603 O ASP A 42 53.917 -1.516 -9.661 1.00 0.00 O ATOM 604 CB ASP A 42 54.116 -0.160 -12.079 1.00 0.00 C ATOM 605 CG ASP A 42 55.545 -0.229 -11.538 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.908 -1.264 -11.006 1.00 0.00 O ATOM 607 OD2 ASP A 42 56.251 0.759 -11.659 1.00 0.00 O ATOM 0 H ASP A 42 52.191 -2.165 -13.601 1.00 0.00 H new ATOM 0 HA ASP A 42 54.158 -2.281 -12.452 1.00 0.00 H new ATOM 0 HB2 ASP A 42 54.122 0.203 -13.107 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.528 0.548 -11.494 1.00 0.00 H new ATOM 612 N GLY A 43 52.170 -2.677 -10.319 1.00 0.00 N ATOM 613 CA GLY A 43 51.849 -3.083 -8.918 1.00 0.00 C ATOM 614 C GLY A 43 51.057 -1.979 -8.215 1.00 0.00 C ATOM 615 O GLY A 43 50.693 -2.110 -7.063 1.00 0.00 O ATOM 0 H GLY A 43 51.536 -3.038 -11.032 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.272 -4.008 -8.923 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.770 -3.285 -8.370 1.00 0.00 H new ATOM 619 N ILE A 44 50.784 -0.890 -8.894 1.00 0.00 N ATOM 620 CA ILE A 44 50.013 0.227 -8.261 1.00 0.00 C ATOM 621 C ILE A 44 48.586 0.256 -8.852 1.00 0.00 C ATOM 622 O ILE A 44 48.422 0.216 -10.060 1.00 0.00 O ATOM 623 CB ILE A 44 50.715 1.556 -8.567 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.209 1.452 -8.210 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.066 2.672 -7.746 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.378 0.927 -6.779 1.00 0.00 C ATOM 0 H ILE A 44 51.063 -0.727 -9.861 1.00 0.00 H new ATOM 0 HA ILE A 44 49.961 0.077 -7.183 1.00 0.00 H new ATOM 0 HB ILE A 44 50.618 1.780 -9.629 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.712 0.786 -8.911 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.682 2.430 -8.304 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.563 3.618 -7.961 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.010 2.749 -8.007 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.162 2.445 -6.684 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.439 0.858 -6.540 1.00 0.00 H new ATOM 0 HD12 ILE A 44 51.892 1.609 -6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 44 51.923 -0.060 -6.698 1.00 0.00 H new ATOM 638 N PRO A 45 47.555 0.320 -8.023 1.00 0.00 N ATOM 639 CA PRO A 45 46.142 0.350 -8.507 1.00 0.00 C ATOM 640 C PRO A 45 45.758 1.717 -9.083 1.00 0.00 C ATOM 641 O PRO A 45 46.162 2.749 -8.582 1.00 0.00 O ATOM 642 CB PRO A 45 45.324 0.031 -7.249 1.00 0.00 C ATOM 643 CG PRO A 45 46.148 0.557 -6.122 1.00 0.00 C ATOM 644 CD PRO A 45 47.610 0.375 -6.544 1.00 0.00 C ATOM 0 HA PRO A 45 45.970 -0.354 -9.321 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.345 0.509 -7.281 1.00 0.00 H new ATOM 0 HB3 PRO A 45 45.153 -1.041 -7.149 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.925 1.607 -5.933 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.938 0.015 -5.200 1.00 0.00 H new ATOM 0 HD2 PRO A 45 48.230 1.202 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.035 -0.538 -6.127 1.00 0.00 H new ATOM 652 N VAL A 46 44.972 1.733 -10.127 1.00 0.00 N ATOM 653 CA VAL A 46 44.548 3.032 -10.730 1.00 0.00 C ATOM 654 C VAL A 46 43.194 3.436 -10.146 1.00 0.00 C ATOM 655 O VAL A 46 42.151 3.016 -10.611 1.00 0.00 O ATOM 656 CB VAL A 46 44.430 2.875 -12.246 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.012 4.206 -12.876 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.786 2.448 -12.811 1.00 0.00 C ATOM 0 H VAL A 46 44.604 0.901 -10.589 1.00 0.00 H new ATOM 0 HA VAL A 46 45.286 3.802 -10.506 1.00 0.00 H new ATOM 0 HB VAL A 46 43.678 2.120 -12.476 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.930 4.087 -13.956 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.048 4.514 -12.470 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.760 4.966 -12.650 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.710 2.334 -13.892 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.533 3.207 -12.578 1.00 0.00 H new ATOM 0 HG23 VAL A 46 46.083 1.498 -12.366 1.00 0.00 H new ATOM 668 N LEU A 47 43.205 4.242 -9.123 1.00 0.00 N ATOM 669 CA LEU A 47 41.926 4.673 -8.490 1.00 0.00 C ATOM 670 C LEU A 47 41.372 5.881 -9.241 1.00 0.00 C ATOM 671 O LEU A 47 40.862 6.813 -8.649 1.00 0.00 O ATOM 672 CB LEU A 47 42.189 5.052 -7.032 1.00 0.00 C ATOM 673 CG LEU A 47 42.877 3.887 -6.311 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.178 4.292 -4.866 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.962 2.650 -6.321 1.00 0.00 C ATOM 0 H LEU A 47 44.049 4.624 -8.695 1.00 0.00 H new ATOM 0 HA LEU A 47 41.202 3.859 -8.530 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.816 5.942 -6.985 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.250 5.297 -6.535 1.00 0.00 H new ATOM 0 HG LEU A 47 43.807 3.645 -6.824 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.667 3.465 -4.351 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.835 5.162 -4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.247 4.537 -4.355 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.458 1.827 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.027 2.885 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.752 2.361 -7.351 1.00 0.00 H new ATOM 687 N LEU A 48 41.476 5.871 -10.545 1.00 0.00 N ATOM 688 CA LEU A 48 40.967 7.014 -11.366 1.00 0.00 C ATOM 689 C LEU A 48 39.753 6.565 -12.183 1.00 0.00 C ATOM 690 O LEU A 48 39.786 5.574 -12.888 1.00 0.00 O ATOM 691 CB LEU A 48 42.077 7.478 -12.309 1.00 0.00 C ATOM 692 CG LEU A 48 43.330 7.826 -11.497 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.444 8.265 -12.452 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.018 8.964 -10.510 1.00 0.00 C ATOM 0 H LEU A 48 41.896 5.113 -11.083 1.00 0.00 H new ATOM 0 HA LEU A 48 40.670 7.833 -10.711 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.306 6.694 -13.031 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.746 8.348 -12.876 1.00 0.00 H new ATOM 0 HG LEU A 48 43.651 6.949 -10.936 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.337 8.514 -11.879 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.671 7.454 -13.144 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.118 9.140 -13.014 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.914 9.205 -9.937 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.693 9.846 -11.062 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.226 8.649 -9.830 1.00 0.00 H new ATOM 706 N VAL A 49 38.682 7.295 -12.089 1.00 0.00 N ATOM 707 CA VAL A 49 37.448 6.939 -12.844 1.00 0.00 C ATOM 708 C VAL A 49 37.706 7.075 -14.348 1.00 0.00 C ATOM 709 O VAL A 49 37.275 6.264 -15.144 1.00 0.00 O ATOM 710 CB VAL A 49 36.316 7.876 -12.425 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.056 7.554 -13.231 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.033 7.681 -10.934 1.00 0.00 C ATOM 0 H VAL A 49 38.605 8.134 -11.515 1.00 0.00 H new ATOM 0 HA VAL A 49 37.168 5.909 -12.624 1.00 0.00 H new ATOM 0 HB VAL A 49 36.607 8.909 -12.613 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.250 8.224 -12.930 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.260 7.686 -14.294 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.759 6.522 -13.044 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.226 8.346 -10.627 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.740 6.647 -10.751 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.931 7.911 -10.360 1.00 0.00 H new ATOM 722 N ASP A 50 38.392 8.112 -14.742 1.00 0.00 N ATOM 723 CA ASP A 50 38.665 8.328 -16.193 1.00 0.00 C ATOM 724 C ASP A 50 39.409 7.122 -16.775 1.00 0.00 C ATOM 725 O ASP A 50 39.136 6.684 -17.875 1.00 0.00 O ATOM 726 CB ASP A 50 39.526 9.583 -16.362 1.00 0.00 C ATOM 727 CG ASP A 50 39.780 9.835 -17.849 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.397 8.994 -18.645 1.00 0.00 O ATOM 729 OD2 ASP A 50 40.354 10.864 -18.166 1.00 0.00 O ATOM 0 H ASP A 50 38.777 8.823 -14.120 1.00 0.00 H new ATOM 0 HA ASP A 50 37.719 8.451 -16.720 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.025 10.443 -15.918 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.473 9.460 -15.837 1.00 0.00 H new ATOM 734 N GLU A 51 40.355 6.585 -16.053 1.00 0.00 N ATOM 735 CA GLU A 51 41.123 5.411 -16.575 1.00 0.00 C ATOM 736 C GLU A 51 40.427 4.116 -16.152 1.00 0.00 C ATOM 737 O GLU A 51 40.809 3.034 -16.552 1.00 0.00 O ATOM 738 CB GLU A 51 42.532 5.426 -15.987 1.00 0.00 C ATOM 739 CG GLU A 51 43.238 6.721 -16.384 1.00 0.00 C ATOM 740 CD GLU A 51 43.436 6.757 -17.900 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.367 5.704 -18.511 1.00 0.00 O ATOM 742 OE2 GLU A 51 43.660 7.836 -18.422 1.00 0.00 O ATOM 0 H GLU A 51 40.631 6.906 -15.125 1.00 0.00 H new ATOM 0 HA GLU A 51 41.172 5.467 -17.662 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.485 5.344 -14.901 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.097 4.566 -16.348 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.649 7.580 -16.064 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.202 6.790 -15.880 1.00 0.00 H new ATOM 749 N ALA A 52 39.406 4.221 -15.348 1.00 0.00 N ATOM 750 CA ALA A 52 38.678 2.999 -14.897 1.00 0.00 C ATOM 751 C ALA A 52 38.018 2.334 -16.100 1.00 0.00 C ATOM 752 O ALA A 52 37.649 2.988 -17.058 1.00 0.00 O ATOM 753 CB ALA A 52 37.602 3.382 -13.877 1.00 0.00 C ATOM 0 H ALA A 52 39.043 5.101 -14.982 1.00 0.00 H new ATOM 0 HA ALA A 52 39.384 2.309 -14.434 1.00 0.00 H new ATOM 0 HB1 ALA A 52 37.074 2.486 -13.551 1.00 0.00 H new ATOM 0 HB2 ALA A 52 38.070 3.860 -13.017 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.895 4.073 -14.336 1.00 0.00 H new ATOM 759 N ARG A 53 37.874 1.036 -16.059 1.00 0.00 N ATOM 760 CA ARG A 53 37.243 0.304 -17.201 1.00 0.00 C ATOM 761 C ARG A 53 35.816 -0.098 -16.829 1.00 0.00 C ATOM 762 O ARG A 53 35.526 -0.441 -15.693 1.00 0.00 O ATOM 763 CB ARG A 53 38.066 -0.952 -17.509 1.00 0.00 C ATOM 764 CG ARG A 53 39.498 -0.564 -17.919 1.00 0.00 C ATOM 765 CD ARG A 53 39.542 -0.204 -19.409 1.00 0.00 C ATOM 766 NE ARG A 53 39.135 -1.390 -20.212 1.00 0.00 N ATOM 767 CZ ARG A 53 38.990 -1.287 -21.503 1.00 0.00 C ATOM 768 NH1 ARG A 53 39.184 -0.140 -22.097 1.00 0.00 N ATOM 769 NH2 ARG A 53 38.646 -2.334 -22.200 1.00 0.00 N ATOM 0 H ARG A 53 38.167 0.446 -15.280 1.00 0.00 H new ATOM 0 HA ARG A 53 37.216 0.950 -18.079 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.094 -1.601 -16.633 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.592 -1.519 -18.310 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.838 0.282 -17.323 1.00 0.00 H new ATOM 0 HG3 ARG A 53 40.179 -1.391 -17.717 1.00 0.00 H new ATOM 0 HD2 ARG A 53 38.875 0.634 -19.613 1.00 0.00 H new ATOM 0 HD3 ARG A 53 40.547 0.112 -19.689 1.00 0.00 H new ATOM 0 HE ARG A 53 38.969 -2.285 -19.751 1.00 0.00 H new ATOM 0 HH11 ARG A 53 39.450 0.679 -21.550 1.00 0.00 H new ATOM 0 HH12 ARG A 53 39.070 -0.063 -23.108 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.492 -3.228 -21.734 1.00 0.00 H new ATOM 0 HH22 ARG A 53 38.531 -2.259 -23.211 1.00 0.00 H new ATOM 783 N ARG A 54 34.920 -0.051 -17.784 1.00 0.00 N ATOM 784 CA ARG A 54 33.498 -0.421 -17.515 1.00 0.00 C ATOM 785 C ARG A 54 33.272 -1.899 -17.893 1.00 0.00 C ATOM 786 O ARG A 54 33.337 -2.245 -19.056 1.00 0.00 O ATOM 787 CB ARG A 54 32.577 0.448 -18.372 1.00 0.00 C ATOM 788 CG ARG A 54 31.127 0.180 -17.967 1.00 0.00 C ATOM 789 CD ARG A 54 30.191 1.113 -18.734 1.00 0.00 C ATOM 790 NE ARG A 54 30.489 2.527 -18.371 1.00 0.00 N ATOM 791 CZ ARG A 54 30.065 3.010 -17.234 1.00 0.00 C ATOM 792 NH1 ARG A 54 29.399 2.250 -16.407 1.00 0.00 N ATOM 793 NH2 ARG A 54 30.312 4.252 -16.922 1.00 0.00 N ATOM 0 H ARG A 54 35.115 0.230 -18.745 1.00 0.00 H new ATOM 0 HA ARG A 54 33.280 -0.268 -16.458 1.00 0.00 H new ATOM 0 HB2 ARG A 54 32.818 1.502 -18.235 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.721 0.223 -19.429 1.00 0.00 H new ATOM 0 HG2 ARG A 54 30.869 -0.859 -18.174 1.00 0.00 H new ATOM 0 HG3 ARG A 54 31.006 0.331 -16.894 1.00 0.00 H new ATOM 0 HD2 ARG A 54 30.316 0.968 -19.807 1.00 0.00 H new ATOM 0 HD3 ARG A 54 29.153 0.877 -18.499 1.00 0.00 H new ATOM 0 HE ARG A 54 31.023 3.117 -19.009 1.00 0.00 H new ATOM 0 HH11 ARG A 54 29.209 1.277 -16.649 1.00 0.00 H new ATOM 0 HH12 ARG A 54 29.069 2.629 -15.519 1.00 0.00 H new ATOM 0 HH21 ARG A 54 30.836 4.845 -17.566 1.00 0.00 H new ATOM 0 HH22 ARG A 54 29.981 4.630 -16.034 1.00 0.00 H new ATOM 807 N PRO A 55 32.992 -2.773 -16.944 1.00 0.00 N ATOM 808 CA PRO A 55 32.745 -4.217 -17.248 1.00 0.00 C ATOM 809 C PRO A 55 31.676 -4.423 -18.333 1.00 0.00 C ATOM 810 O PRO A 55 30.693 -3.709 -18.401 1.00 0.00 O ATOM 811 CB PRO A 55 32.261 -4.806 -15.910 1.00 0.00 C ATOM 812 CG PRO A 55 32.781 -3.888 -14.851 1.00 0.00 C ATOM 813 CD PRO A 55 32.902 -2.501 -15.493 1.00 0.00 C ATOM 0 HA PRO A 55 33.644 -4.694 -17.638 1.00 0.00 H new ATOM 0 HB2 PRO A 55 31.173 -4.863 -15.878 1.00 0.00 H new ATOM 0 HB3 PRO A 55 32.638 -5.819 -15.769 1.00 0.00 H new ATOM 0 HG2 PRO A 55 32.106 -3.861 -13.996 1.00 0.00 H new ATOM 0 HG3 PRO A 55 33.748 -4.230 -14.483 1.00 0.00 H new ATOM 0 HD2 PRO A 55 32.039 -1.878 -15.258 1.00 0.00 H new ATOM 0 HD3 PRO A 55 33.784 -1.972 -15.133 1.00 0.00 H new