USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 286 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 Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -177:sc= 1.43 USER MOD Single : A 30 GLN : amide:sc= -0.642 K(o=-0.64,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.186 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 93:sc= 0.366 USER MOD Single : A 70 ASN : amide:sc= -0.724 X(o=-0.72,f=-0.57) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -8.995 -1.507 -1.042 1.00 0.00 N ATOM 259 CA GLU A 18 -8.480 -2.406 -2.078 1.00 0.00 C ATOM 260 C GLU A 18 -7.078 -2.877 -1.736 1.00 0.00 C ATOM 261 O GLU A 18 -6.768 -4.006 -2.069 1.00 0.00 O ATOM 262 CB GLU A 18 -8.445 -1.755 -3.475 1.00 0.00 C ATOM 263 CG GLU A 18 -9.700 -2.041 -4.309 1.00 0.00 C ATOM 264 CD GLU A 18 -9.497 -3.271 -5.215 1.00 0.00 C ATOM 265 OE1 GLU A 18 -9.718 -4.412 -4.752 1.00 0.00 O ATOM 266 OE2 GLU A 18 -9.114 -3.098 -6.400 1.00 0.00 O ATOM 0 HA GLU A 18 -9.171 -3.249 -2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.329 -0.677 -3.363 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.569 -2.115 -4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.549 -2.210 -3.647 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.940 -1.171 -4.920 1.00 0.00 H new ATOM 271 N ALA A 19 -6.240 -2.105 -1.037 1.00 0.00 N ATOM 272 CA ALA A 19 -5.023 -2.692 -0.487 1.00 0.00 C ATOM 273 C ALA A 19 -5.339 -3.765 0.564 1.00 0.00 C ATOM 274 O ALA A 19 -4.692 -4.802 0.551 1.00 0.00 O ATOM 275 CB ALA A 19 -4.094 -1.619 0.057 1.00 0.00 C ATOM 0 H ALA A 19 -6.376 -1.112 -0.846 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.498 -3.192 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.195 -2.086 0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.818 -0.935 -0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.601 -1.065 0.847 1.00 0.00 H new ATOM 281 N CYS A 20 -6.358 -3.600 1.415 1.00 0.00 N ATOM 282 CA CYS A 20 -6.789 -4.682 2.309 1.00 0.00 C ATOM 283 C CYS A 20 -7.283 -5.927 1.552 1.00 0.00 C ATOM 284 O CYS A 20 -6.816 -7.032 1.828 1.00 0.00 O ATOM 285 CB CYS A 20 -7.801 -4.161 3.337 1.00 0.00 C ATOM 286 SG CYS A 20 -8.042 -5.423 4.620 1.00 0.00 S ATOM 0 H CYS A 20 -6.895 -2.737 1.504 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.912 -5.023 2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.441 -3.234 3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.749 -3.933 2.850 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.897 -4.991 5.499 1.00 0.00 H new ATOM 291 N ASP A 21 -8.169 -5.772 0.565 1.00 0.00 N ATOM 292 CA ASP A 21 -8.651 -6.901 -0.244 1.00 0.00 C ATOM 293 C ASP A 21 -7.541 -7.543 -1.104 1.00 0.00 C ATOM 294 O ASP A 21 -7.411 -8.764 -1.137 1.00 0.00 O ATOM 295 CB ASP A 21 -9.824 -6.443 -1.121 1.00 0.00 C ATOM 296 CG ASP A 21 -10.478 -7.633 -1.850 1.00 0.00 C ATOM 297 OD1 ASP A 21 -10.983 -8.555 -1.166 1.00 0.00 O ATOM 298 OD2 ASP A 21 -10.514 -7.642 -3.104 1.00 0.00 O ATOM 0 H ASP A 21 -8.571 -4.872 0.304 1.00 0.00 H new ATOM 0 HA ASP A 21 -8.987 -7.676 0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.568 -5.939 -0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.472 -5.715 -1.852 1.00 0.00 H new ATOM 302 N TRP A 22 -6.709 -6.726 -1.755 1.00 0.00 N ATOM 303 CA TRP A 22 -5.604 -7.148 -2.616 1.00 0.00 C ATOM 304 C TRP A 22 -4.482 -7.804 -1.807 1.00 0.00 C ATOM 305 O TRP A 22 -4.124 -8.934 -2.112 1.00 0.00 O ATOM 306 CB TRP A 22 -5.077 -5.956 -3.431 1.00 0.00 C ATOM 307 CG TRP A 22 -4.084 -6.296 -4.495 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.375 -6.446 -5.808 1.00 0.00 C ATOM 309 CD2 TRP A 22 -2.661 -6.591 -4.367 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.239 -6.825 -6.496 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.168 -6.987 -5.646 1.00 0.00 C ATOM 312 CE3 TRP A 22 -1.734 -6.602 -3.297 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -0.865 -7.450 -5.839 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.425 -7.074 -3.479 1.00 0.00 C ATOM 315 CH2 TRP A 22 0.006 -7.518 -4.742 1.00 0.00 C ATOM 0 H TRP A 22 -6.791 -5.711 -1.693 1.00 0.00 H new ATOM 0 HA TRP A 22 -5.983 -7.899 -3.309 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -5.925 -5.453 -3.896 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.620 -5.243 -2.745 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.348 -6.293 -6.251 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.199 -6.967 -7.505 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.039 -6.242 -2.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.532 -7.752 -6.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.257 -7.096 -2.642 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.005 -7.910 -4.867 1.00 0.00 H new ATOM 325 N LEU A 23 -3.952 -7.166 -0.750 1.00 0.00 N ATOM 326 CA LEU A 23 -2.879 -7.738 0.081 1.00 0.00 C ATOM 327 C LEU A 23 -3.332 -9.079 0.676 1.00 0.00 C ATOM 328 O LEU A 23 -2.610 -10.067 0.550 1.00 0.00 O ATOM 329 CB LEU A 23 -2.401 -6.745 1.171 1.00 0.00 C ATOM 330 CG LEU A 23 -1.683 -5.488 0.626 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.609 -4.388 1.684 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.242 -5.800 0.220 1.00 0.00 C ATOM 0 H LEU A 23 -4.255 -6.240 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.014 -7.926 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.263 -6.429 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.726 -7.267 1.849 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.265 -5.160 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.099 -3.518 1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.617 -4.107 1.987 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.058 -4.753 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.233 -4.895 -0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.309 -6.164 1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.240 -6.563 -0.558 1.00 0.00 H new ATOM 343 N ARG A 24 -4.562 -9.160 1.209 1.00 0.00 N ATOM 344 CA ARG A 24 -5.193 -10.419 1.645 1.00 0.00 C ATOM 345 C ARG A 24 -5.207 -11.474 0.527 1.00 0.00 C ATOM 346 O ARG A 24 -4.659 -12.559 0.717 1.00 0.00 O ATOM 347 CB ARG A 24 -6.614 -10.105 2.154 1.00 0.00 C ATOM 348 CG ARG A 24 -7.419 -11.330 2.635 1.00 0.00 C ATOM 349 CD ARG A 24 -8.914 -11.239 2.273 1.00 0.00 C ATOM 350 NE ARG A 24 -9.776 -10.986 3.444 1.00 0.00 N ATOM 351 CZ ARG A 24 -10.033 -9.831 4.030 1.00 0.00 C ATOM 352 NH1 ARG A 24 -9.469 -8.713 3.669 1.00 0.00 N ATOM 353 NH2 ARG A 24 -10.884 -9.784 5.014 1.00 0.00 N ATOM 0 H ARG A 24 -5.155 -8.342 1.352 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.606 -10.853 2.454 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.540 -9.392 2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.170 -9.615 1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.997 -12.233 2.194 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.316 -11.425 3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.058 -10.442 1.544 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.224 -12.168 1.795 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.229 -11.804 3.851 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.796 -8.705 2.902 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.700 -7.845 4.153 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.348 -10.636 5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.087 -8.895 5.471 1.00 0.00 H new ATOM 364 N ALA A 25 -5.806 -11.166 -0.626 1.00 0.00 N ATOM 365 CA ALA A 25 -5.972 -12.105 -1.742 1.00 0.00 C ATOM 366 C ALA A 25 -4.637 -12.557 -2.381 1.00 0.00 C ATOM 367 O ALA A 25 -4.505 -13.709 -2.802 1.00 0.00 O ATOM 368 CB ALA A 25 -6.900 -11.468 -2.784 1.00 0.00 C ATOM 0 H ALA A 25 -6.196 -10.243 -0.815 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.416 -13.018 -1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.033 -12.154 -3.620 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.868 -11.258 -2.329 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.459 -10.538 -3.144 1.00 0.00 H new ATOM 374 N THR A 26 -3.634 -11.673 -2.418 1.00 0.00 N ATOM 375 CA THR A 26 -2.257 -11.938 -2.870 1.00 0.00 C ATOM 376 C THR A 26 -1.520 -12.900 -1.925 1.00 0.00 C ATOM 377 O THR A 26 -0.769 -13.758 -2.396 1.00 0.00 O ATOM 378 CB THR A 26 -1.501 -10.600 -3.003 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.088 -9.866 -4.056 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.016 -10.711 -3.346 1.00 0.00 C ATOM 0 H THR A 26 -3.763 -10.706 -2.120 1.00 0.00 H new ATOM 0 HA THR A 26 -2.298 -12.428 -3.843 1.00 0.00 H new ATOM 0 HB THR A 26 -1.574 -10.133 -2.021 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.596 -9.028 -4.185 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.417 -9.713 -3.415 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.496 -11.276 -2.567 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.100 -11.224 -4.301 1.00 0.00 H new ATOM 388 N GLY A 27 -1.747 -12.801 -0.607 1.00 0.00 N ATOM 389 CA GLY A 27 -1.193 -13.725 0.402 1.00 0.00 C ATOM 390 C GLY A 27 -0.632 -13.067 1.675 1.00 0.00 C ATOM 391 O GLY A 27 0.083 -13.723 2.435 1.00 0.00 O ATOM 0 H GLY A 27 -2.329 -12.067 -0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.975 -14.427 0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.398 -14.308 -0.064 1.00 0.00 H new ATOM 395 N PHE A 28 -0.929 -11.784 1.908 1.00 0.00 N ATOM 396 CA PHE A 28 -0.344 -10.923 2.948 1.00 0.00 C ATOM 397 C PHE A 28 -1.390 -10.080 3.714 1.00 0.00 C ATOM 398 O PHE A 28 -1.261 -8.852 3.781 1.00 0.00 O ATOM 399 CB PHE A 28 0.712 -10.004 2.318 1.00 0.00 C ATOM 400 CG PHE A 28 1.728 -10.678 1.430 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.747 -11.460 2.006 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.644 -10.532 0.031 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.654 -12.141 1.178 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.564 -11.202 -0.792 1.00 0.00 C ATOM 405 CZ PHE A 28 3.542 -12.030 -0.219 1.00 0.00 C ATOM 0 H PHE A 28 -1.622 -11.289 1.346 1.00 0.00 H new ATOM 0 HA PHE A 28 0.113 -11.584 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.199 -9.240 1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.243 -9.490 3.119 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.831 -11.536 3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.877 -9.909 -0.405 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.435 -12.748 1.613 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.519 -11.080 -1.864 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.214 -12.586 -0.856 1.00 0.00 H new ATOM 414 N PRO A 29 -2.424 -10.686 4.331 1.00 0.00 N ATOM 415 CA PRO A 29 -3.430 -9.933 5.090 1.00 0.00 C ATOM 416 C PRO A 29 -2.840 -9.098 6.254 1.00 0.00 C ATOM 417 O PRO A 29 -3.441 -8.108 6.670 1.00 0.00 O ATOM 418 CB PRO A 29 -4.452 -10.980 5.551 1.00 0.00 C ATOM 419 CG PRO A 29 -3.687 -12.307 5.546 1.00 0.00 C ATOM 420 CD PRO A 29 -2.651 -12.125 4.437 1.00 0.00 C ATOM 0 HA PRO A 29 -3.895 -9.169 4.467 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.834 -10.748 6.545 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.310 -11.016 4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.213 -12.500 6.509 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.348 -13.149 5.342 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.726 -12.649 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.013 -12.533 3.494 1.00 0.00 H new ATOM 425 N GLN A 30 -1.634 -9.434 6.735 1.00 0.00 N ATOM 426 CA GLN A 30 -0.857 -8.663 7.717 1.00 0.00 C ATOM 427 C GLN A 30 -0.456 -7.251 7.238 1.00 0.00 C ATOM 428 O GLN A 30 -0.479 -6.309 8.032 1.00 0.00 O ATOM 429 CB GLN A 30 0.394 -9.492 8.074 1.00 0.00 C ATOM 430 CG GLN A 30 1.386 -8.789 9.018 1.00 0.00 C ATOM 431 CD GLN A 30 0.757 -8.329 10.333 1.00 0.00 C ATOM 432 OE1 GLN A 30 0.202 -9.101 11.103 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.803 -7.051 10.640 1.00 0.00 N ATOM 0 H GLN A 30 -1.154 -10.284 6.439 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.490 -8.491 8.588 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.074 -10.426 8.536 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.914 -9.754 7.153 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.210 -9.468 9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.812 -7.926 8.507 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.261 -6.392 10.011 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.380 -6.719 11.507 1.00 0.00 H new ATOM 440 N TYR A 31 -0.077 -7.060 5.969 1.00 0.00 N ATOM 441 CA TYR A 31 0.397 -5.746 5.495 1.00 0.00 C ATOM 442 C TYR A 31 -0.696 -4.671 5.522 1.00 0.00 C ATOM 443 O TYR A 31 -0.443 -3.517 5.869 1.00 0.00 O ATOM 444 CB TYR A 31 0.954 -5.866 4.075 1.00 0.00 C ATOM 445 CG TYR A 31 2.370 -6.397 3.947 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.417 -5.933 4.773 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.654 -7.306 2.914 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.736 -6.383 4.556 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.952 -7.810 2.738 1.00 0.00 C ATOM 450 CZ TYR A 31 5.007 -7.319 3.539 1.00 0.00 C ATOM 451 OH TYR A 31 6.293 -7.706 3.326 1.00 0.00 O ATOM 0 H TYR A 31 -0.087 -7.788 5.255 1.00 0.00 H new ATOM 0 HA TYR A 31 1.181 -5.432 6.184 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.292 -6.516 3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.915 -4.882 3.609 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.208 -5.235 5.570 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.864 -7.621 2.248 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.541 -6.009 5.172 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.143 -8.569 1.994 1.00 0.00 H new ATOM 0 HH TYR A 31 6.322 -8.356 2.593 1.00 0.00 H new ATOM 460 N ALA A 32 -1.930 -5.070 5.220 1.00 0.00 N ATOM 461 CA ALA A 32 -3.094 -4.209 5.373 1.00 0.00 C ATOM 462 C ALA A 32 -3.329 -3.811 6.841 1.00 0.00 C ATOM 463 O ALA A 32 -3.689 -2.666 7.112 1.00 0.00 O ATOM 464 CB ALA A 32 -4.289 -4.960 4.805 1.00 0.00 C ATOM 0 H ALA A 32 -2.148 -6.000 4.862 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.937 -3.274 4.835 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.184 -4.346 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.113 -5.182 3.752 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.427 -5.892 5.354 1.00 0.00 H new ATOM 470 N GLN A 33 -3.064 -4.722 7.786 1.00 0.00 N ATOM 471 CA GLN A 33 -3.110 -4.444 9.225 1.00 0.00 C ATOM 472 C GLN A 33 -2.024 -3.449 9.665 1.00 0.00 C ATOM 473 O GLN A 33 -2.301 -2.560 10.464 1.00 0.00 O ATOM 474 CB GLN A 33 -2.984 -5.751 10.034 1.00 0.00 C ATOM 475 CG GLN A 33 -4.197 -6.004 10.945 1.00 0.00 C ATOM 476 CD GLN A 33 -5.262 -6.879 10.282 1.00 0.00 C ATOM 477 OE1 GLN A 33 -5.729 -6.635 9.178 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.677 -7.951 10.928 1.00 0.00 N ATOM 0 H GLN A 33 -2.808 -5.685 7.568 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.077 -3.984 9.426 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.870 -6.589 9.347 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.080 -5.712 10.642 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.861 -6.482 11.865 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.641 -5.049 11.226 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.298 -8.170 11.849 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.377 -8.562 10.506 1.00 0.00 H new ATOM 485 N LEU A 34 -0.802 -3.561 9.132 1.00 0.00 N ATOM 486 CA LEU A 34 0.288 -2.610 9.400 1.00 0.00 C ATOM 487 C LEU A 34 -0.046 -1.172 8.949 1.00 0.00 C ATOM 488 O LEU A 34 0.332 -0.212 9.623 1.00 0.00 O ATOM 489 CB LEU A 34 1.570 -3.105 8.722 1.00 0.00 C ATOM 490 CG LEU A 34 2.421 -4.052 9.585 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.192 -5.051 8.716 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.429 -3.292 10.447 1.00 0.00 C ATOM 0 H LEU A 34 -0.538 -4.316 8.500 1.00 0.00 H new ATOM 0 HA LEU A 34 0.430 -2.565 10.480 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.303 -3.617 7.798 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.176 -2.243 8.445 1.00 0.00 H new ATOM 0 HG LEU A 34 1.722 -4.581 10.233 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.784 -5.707 9.354 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.488 -5.648 8.136 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.853 -4.510 8.039 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.008 -4.000 11.040 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.100 -2.722 9.805 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.898 -2.611 11.112 1.00 0.00 H new ATOM 503 N TYR A 35 -0.788 -1.009 7.849 1.00 0.00 N ATOM 504 CA TYR A 35 -1.358 0.288 7.476 1.00 0.00 C ATOM 505 C TYR A 35 -2.554 0.676 8.357 1.00 0.00 C ATOM 506 O TYR A 35 -2.557 1.765 8.916 1.00 0.00 O ATOM 507 CB TYR A 35 -1.731 0.296 5.996 1.00 0.00 C ATOM 508 CG TYR A 35 -2.341 1.605 5.533 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.516 2.680 5.138 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.741 1.719 5.419 1.00 0.00 C ATOM 511 CE1 TYR A 35 -2.090 3.845 4.588 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.316 2.895 4.899 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.490 3.954 4.462 1.00 0.00 C ATOM 514 OH TYR A 35 -4.032 5.086 3.933 1.00 0.00 O ATOM 0 H TYR A 35 -1.008 -1.764 7.199 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.593 1.045 7.646 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.839 0.090 5.404 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.436 -0.513 5.803 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.445 2.610 5.257 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.375 0.902 5.731 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.455 4.656 4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.390 2.987 4.834 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.008 5.003 3.914 1.00 0.00 H new ATOM 523 N GLU A 36 -3.545 -0.197 8.549 1.00 0.00 N ATOM 524 CA GLU A 36 -4.712 0.074 9.409 1.00 0.00 C ATOM 525 C GLU A 36 -4.335 0.465 10.860 1.00 0.00 C ATOM 526 O GLU A 36 -5.047 1.249 11.490 1.00 0.00 O ATOM 527 CB GLU A 36 -5.657 -1.141 9.338 1.00 0.00 C ATOM 528 CG GLU A 36 -6.791 -1.126 10.374 1.00 0.00 C ATOM 529 CD GLU A 36 -7.855 -2.213 10.112 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.503 -3.378 9.810 1.00 0.00 O ATOM 531 OE2 GLU A 36 -9.068 -1.911 10.238 1.00 0.00 O ATOM 0 H GLU A 36 -3.566 -1.119 8.112 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.229 0.957 9.032 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.094 -1.188 8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.071 -2.050 9.473 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.370 -1.269 11.369 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.270 -0.147 10.368 1.00 0.00 H new ATOM 536 N ASP A 37 -3.200 -0.022 11.372 1.00 0.00 N ATOM 537 CA ASP A 37 -2.645 0.319 12.688 1.00 0.00 C ATOM 538 C ASP A 37 -2.427 1.838 12.881 1.00 0.00 C ATOM 539 O ASP A 37 -2.972 2.408 13.829 1.00 0.00 O ATOM 540 CB ASP A 37 -1.334 -0.461 12.886 1.00 0.00 C ATOM 541 CG ASP A 37 -0.687 -0.149 14.245 1.00 0.00 C ATOM 542 OD1 ASP A 37 -1.272 -0.510 15.294 1.00 0.00 O ATOM 543 OD2 ASP A 37 0.413 0.453 14.267 1.00 0.00 O ATOM 0 H ASP A 37 -2.620 -0.689 10.863 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.372 0.032 13.448 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.532 -1.530 12.814 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.638 -0.212 12.085 1.00 0.00 H new ATOM 547 N PHE A 38 -1.658 2.494 11.992 1.00 0.00 N ATOM 548 CA PHE A 38 -1.358 3.945 12.064 1.00 0.00 C ATOM 549 C PHE A 38 -0.759 4.571 10.783 1.00 0.00 C ATOM 550 O PHE A 38 -0.146 5.638 10.827 1.00 0.00 O ATOM 551 CB PHE A 38 -0.501 4.262 13.312 1.00 0.00 C ATOM 552 CG PHE A 38 -1.177 5.286 14.206 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.389 6.605 13.751 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.667 4.899 15.468 1.00 0.00 C ATOM 555 CE1 PHE A 38 -2.104 7.520 14.545 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.376 5.817 16.263 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.606 7.125 15.798 1.00 0.00 C ATOM 0 H PHE A 38 -1.221 2.032 11.195 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.330 4.429 12.156 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.324 3.346 13.875 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.474 4.637 13.000 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.001 6.913 12.791 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.498 3.894 15.826 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.268 8.527 14.192 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.745 5.517 17.233 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.166 7.824 16.402 1.00 0.00 H new ATOM 566 N LEU A 39 -0.954 3.921 9.634 1.00 0.00 N ATOM 567 CA LEU A 39 -0.320 4.191 8.341 1.00 0.00 C ATOM 568 C LEU A 39 1.226 4.175 8.469 1.00 0.00 C ATOM 569 O LEU A 39 1.853 5.203 8.719 1.00 0.00 O ATOM 570 CB LEU A 39 -0.887 5.461 7.657 1.00 0.00 C ATOM 571 CG LEU A 39 -2.405 5.782 7.672 1.00 0.00 C ATOM 572 CD1 LEU A 39 -3.373 4.605 7.784 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.776 6.768 8.780 1.00 0.00 C ATOM 0 H LEU A 39 -1.604 3.137 9.578 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.577 3.379 7.661 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.378 6.315 8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.582 5.420 6.611 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.534 6.202 6.675 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.398 4.976 7.783 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.229 3.934 6.938 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.184 4.065 8.712 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.848 6.962 8.751 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.510 6.344 9.748 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.234 7.702 8.632 1.00 0.00 H new ATOM 584 N PHE A 40 1.840 2.990 8.362 1.00 0.00 N ATOM 585 CA PHE A 40 3.291 2.762 8.523 1.00 0.00 C ATOM 586 C PHE A 40 4.148 3.152 7.278 1.00 0.00 C ATOM 587 O PHE A 40 3.923 2.612 6.195 1.00 0.00 O ATOM 588 CB PHE A 40 3.508 1.296 8.955 1.00 0.00 C ATOM 589 CG PHE A 40 3.395 0.174 7.917 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.396 0.152 6.909 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.328 -0.876 7.962 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.353 -0.889 5.966 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.289 -1.918 7.009 1.00 0.00 C ATOM 594 CZ PHE A 40 3.308 -1.925 6.009 1.00 0.00 C ATOM 0 H PHE A 40 1.328 2.132 8.154 1.00 0.00 H new ATOM 0 HA PHE A 40 3.653 3.437 9.299 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.502 1.231 9.398 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.791 1.080 9.747 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.662 0.943 6.866 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.083 -0.886 8.734 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.586 -0.895 5.206 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.019 -2.713 7.052 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.284 -2.718 5.276 1.00 0.00 H new ATOM 603 N PRO A 41 5.119 4.090 7.373 1.00 0.00 N ATOM 604 CA PRO A 41 5.924 4.542 6.228 1.00 0.00 C ATOM 605 C PRO A 41 7.245 3.756 6.095 1.00 0.00 C ATOM 606 O PRO A 41 8.329 4.270 6.390 1.00 0.00 O ATOM 607 CB PRO A 41 6.139 6.038 6.475 1.00 0.00 C ATOM 608 CG PRO A 41 6.234 6.136 7.995 1.00 0.00 C ATOM 609 CD PRO A 41 5.305 5.020 8.486 1.00 0.00 C ATOM 0 HA PRO A 41 5.423 4.363 5.276 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.047 6.399 5.992 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.313 6.632 6.085 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.256 5.989 8.343 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.912 7.113 8.355 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.739 4.509 9.346 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.348 5.430 8.808 1.00 0.00 H new ATOM 614 N ILE A 42 7.171 2.482 5.696 1.00 0.00 N ATOM 615 CA ILE A 42 8.379 1.649 5.483 1.00 0.00 C ATOM 616 C ILE A 42 9.069 1.973 4.146 1.00 0.00 C ATOM 617 O ILE A 42 8.504 2.636 3.271 1.00 0.00 O ATOM 618 CB ILE A 42 8.093 0.131 5.626 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.585 -0.505 4.309 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.192 -0.104 6.845 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.521 -1.594 4.414 1.00 0.00 C ATOM 0 H ILE A 42 6.293 1.998 5.512 1.00 0.00 H new ATOM 0 HA ILE A 42 9.074 1.909 6.281 1.00 0.00 H new ATOM 0 HB ILE A 42 9.027 -0.398 5.815 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.188 0.293 3.682 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.444 -0.924 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.990 -1.170 6.948 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.693 0.258 7.743 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.253 0.433 6.712 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.261 -1.947 3.416 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.908 -2.425 5.003 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.632 -1.189 4.898 1.00 0.00 H new ATOM 632 N ASP A 43 10.271 1.434 3.955 1.00 0.00 N ATOM 633 CA ASP A 43 10.984 1.457 2.678 1.00 0.00 C ATOM 634 C ASP A 43 10.785 0.115 1.944 1.00 0.00 C ATOM 635 O ASP A 43 11.080 -0.950 2.494 1.00 0.00 O ATOM 636 CB ASP A 43 12.466 1.742 2.967 1.00 0.00 C ATOM 637 CG ASP A 43 13.319 1.960 1.706 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.799 1.847 0.571 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.532 2.232 1.862 1.00 0.00 O ATOM 0 H ASP A 43 10.787 0.960 4.696 1.00 0.00 H new ATOM 0 HA ASP A 43 10.596 2.238 2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.539 2.627 3.600 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.881 0.909 3.535 1.00 0.00 H new ATOM 643 N ILE A 44 10.310 0.158 0.692 1.00 0.00 N ATOM 644 CA ILE A 44 10.203 -1.021 -0.189 1.00 0.00 C ATOM 645 C ILE A 44 11.540 -1.757 -0.321 1.00 0.00 C ATOM 646 O ILE A 44 11.534 -2.984 -0.379 1.00 0.00 O ATOM 647 CB ILE A 44 9.663 -0.626 -1.585 1.00 0.00 C ATOM 648 CG1 ILE A 44 8.235 -0.042 -1.518 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.716 -1.807 -2.579 1.00 0.00 C ATOM 650 CD1 ILE A 44 7.153 -1.009 -1.021 1.00 0.00 C ATOM 0 H ILE A 44 9.985 1.020 0.254 1.00 0.00 H new ATOM 0 HA ILE A 44 9.493 -1.704 0.277 1.00 0.00 H new ATOM 0 HB ILE A 44 10.325 0.158 -1.953 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.247 0.830 -0.864 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.957 0.309 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.328 -1.487 -3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.748 -2.140 -2.694 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.110 -2.630 -2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 44 6.188 -0.502 -1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 44 7.103 -1.872 -1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.398 -1.342 -0.012 1.00 0.00 H new ATOM 661 N SER A 45 12.679 -1.055 -0.314 1.00 0.00 N ATOM 662 CA SER A 45 13.997 -1.706 -0.311 1.00 0.00 C ATOM 663 C SER A 45 14.159 -2.662 0.877 1.00 0.00 C ATOM 664 O SER A 45 14.501 -3.828 0.676 1.00 0.00 O ATOM 665 CB SER A 45 15.125 -0.666 -0.338 1.00 0.00 C ATOM 666 OG SER A 45 15.582 -0.487 -1.669 1.00 0.00 O ATOM 0 H SER A 45 12.716 -0.036 -0.310 1.00 0.00 H new ATOM 0 HA SER A 45 14.064 -2.304 -1.220 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.768 0.282 0.064 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.948 -0.992 0.298 1.00 0.00 H new ATOM 0 HG SER A 45 16.301 0.179 -1.681 1.00 0.00 H new ATOM 893 N GLU A 60 7.116 -6.281 -7.088 1.00 0.00 N ATOM 894 CA GLU A 60 6.579 -5.095 -7.778 1.00 0.00 C ATOM 895 C GLU A 60 5.057 -4.970 -7.602 1.00 0.00 C ATOM 896 O GLU A 60 4.553 -3.880 -7.328 1.00 0.00 O ATOM 897 CB GLU A 60 6.909 -5.099 -9.280 1.00 0.00 C ATOM 898 CG GLU A 60 8.411 -4.995 -9.580 1.00 0.00 C ATOM 899 CD GLU A 60 8.678 -4.362 -10.963 1.00 0.00 C ATOM 900 OE1 GLU A 60 8.208 -4.901 -11.996 1.00 0.00 O ATOM 901 OE2 GLU A 60 9.371 -3.316 -11.029 1.00 0.00 O ATOM 0 HA GLU A 60 7.065 -4.237 -7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.521 -6.014 -9.726 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.393 -4.267 -9.759 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.895 -4.398 -8.807 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.859 -5.988 -9.542 1.00 0.00 H new ATOM 906 N ALA A 61 4.324 -6.082 -7.708 1.00 0.00 N ATOM 907 CA ALA A 61 2.881 -6.115 -7.490 1.00 0.00 C ATOM 908 C ALA A 61 2.514 -5.775 -6.029 1.00 0.00 C ATOM 909 O ALA A 61 1.635 -4.950 -5.777 1.00 0.00 O ATOM 910 CB ALA A 61 2.377 -7.500 -7.909 1.00 0.00 C ATOM 0 H ALA A 61 4.721 -6.990 -7.949 1.00 0.00 H new ATOM 0 HA ALA A 61 2.393 -5.351 -8.095 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.299 -7.556 -7.757 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.605 -7.667 -8.962 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.868 -8.264 -7.306 1.00 0.00 H new ATOM 916 N LEU A 62 3.236 -6.354 -5.062 1.00 0.00 N ATOM 917 CA LEU A 62 3.111 -6.083 -3.625 1.00 0.00 C ATOM 918 C LEU A 62 3.481 -4.621 -3.330 1.00 0.00 C ATOM 919 O LEU A 62 2.688 -3.892 -2.733 1.00 0.00 O ATOM 920 CB LEU A 62 4.001 -7.103 -2.878 1.00 0.00 C ATOM 921 CG LEU A 62 3.872 -7.267 -1.348 1.00 0.00 C ATOM 922 CD1 LEU A 62 5.259 -7.551 -0.765 1.00 0.00 C ATOM 923 CD2 LEU A 62 3.285 -6.071 -0.614 1.00 0.00 C ATOM 0 H LEU A 62 3.951 -7.051 -5.267 1.00 0.00 H new ATOM 0 HA LEU A 62 2.085 -6.205 -3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.819 -8.080 -3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.038 -6.844 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 62 3.171 -8.088 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 62 5.182 -7.669 0.316 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.657 -8.466 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.927 -6.720 -0.993 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.237 -6.287 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.915 -5.197 -0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.281 -5.870 -0.989 1.00 0.00 H new ATOM 934 N CYS A 63 4.635 -4.169 -3.833 1.00 0.00 N ATOM 935 CA CYS A 63 5.080 -2.776 -3.814 1.00 0.00 C ATOM 936 C CYS A 63 3.993 -1.836 -4.322 1.00 0.00 C ATOM 937 O CYS A 63 3.837 -0.780 -3.738 1.00 0.00 O ATOM 938 CB CYS A 63 6.383 -2.612 -4.619 1.00 0.00 C ATOM 939 SG CYS A 63 6.838 -0.872 -4.870 1.00 0.00 S ATOM 0 H CYS A 63 5.309 -4.790 -4.281 1.00 0.00 H new ATOM 0 HA CYS A 63 5.284 -2.503 -2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.193 -3.124 -4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.270 -3.097 -5.589 1.00 0.00 H new ATOM 0 HG CYS A 63 7.943 -0.806 -5.552 1.00 0.00 H new ATOM 944 N ARG A 64 3.178 -2.188 -5.319 1.00 0.00 N ATOM 945 CA ARG A 64 2.094 -1.300 -5.757 1.00 0.00 C ATOM 946 C ARG A 64 1.125 -0.919 -4.630 1.00 0.00 C ATOM 947 O ARG A 64 0.794 0.255 -4.494 1.00 0.00 O ATOM 948 CB ARG A 64 1.375 -1.936 -6.946 1.00 0.00 C ATOM 949 CG ARG A 64 0.571 -0.895 -7.736 1.00 0.00 C ATOM 950 CD ARG A 64 0.395 -1.383 -9.174 1.00 0.00 C ATOM 951 NE ARG A 64 -0.230 -0.352 -10.018 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.342 -0.392 -11.333 1.00 0.00 C ATOM 953 NH1 ARG A 64 0.038 -1.429 -12.026 1.00 0.00 N ATOM 954 NH2 ARG A 64 -0.838 0.619 -11.983 1.00 0.00 N ATOM 0 H ARG A 64 3.244 -3.067 -5.833 1.00 0.00 H new ATOM 0 HA ARG A 64 2.539 -0.355 -6.069 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.104 -2.410 -7.603 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.707 -2.721 -6.592 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.402 -0.739 -7.270 1.00 0.00 H new ATOM 0 HG3 ARG A 64 1.087 0.065 -7.725 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.365 -1.656 -9.589 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.219 -2.283 -9.182 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.611 0.467 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.435 -2.241 -11.553 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.062 -1.429 -13.041 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.144 1.450 -11.477 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.921 0.581 -12.999 1.00 0.00 H new ATOM 965 N ARG A 65 0.711 -1.877 -3.790 1.00 0.00 N ATOM 966 CA ARG A 65 -0.178 -1.625 -2.635 1.00 0.00 C ATOM 967 C ARG A 65 0.598 -1.106 -1.436 1.00 0.00 C ATOM 968 O ARG A 65 0.169 -0.141 -0.810 1.00 0.00 O ATOM 969 CB ARG A 65 -0.976 -2.890 -2.270 1.00 0.00 C ATOM 970 CG ARG A 65 -2.280 -2.999 -3.077 1.00 0.00 C ATOM 971 CD ARG A 65 -2.054 -3.021 -4.592 1.00 0.00 C ATOM 972 NE ARG A 65 -3.313 -3.141 -5.342 1.00 0.00 N ATOM 973 CZ ARG A 65 -3.407 -3.299 -6.649 1.00 0.00 C ATOM 974 NH1 ARG A 65 -2.355 -3.461 -7.403 1.00 0.00 N ATOM 975 NH2 ARG A 65 -4.569 -3.292 -7.231 1.00 0.00 N ATOM 0 H ARG A 65 0.982 -2.856 -3.888 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.886 -0.849 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.362 -3.772 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.208 -2.878 -1.205 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -2.807 -3.906 -2.782 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.927 -2.158 -2.825 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -1.539 -2.109 -4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -1.400 -3.855 -4.848 1.00 0.00 H new ATOM 0 HE ARG A 65 -4.182 -3.099 -4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -1.424 -3.468 -6.985 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -2.463 -3.581 -8.410 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -5.416 -3.164 -6.677 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -4.634 -3.415 -8.242 1.00 0.00 H new ATOM 986 N LEU A 66 1.764 -1.681 -1.150 1.00 0.00 N ATOM 987 CA LEU A 66 2.609 -1.211 -0.059 1.00 0.00 C ATOM 988 C LEU A 66 3.076 0.227 -0.283 1.00 0.00 C ATOM 989 O LEU A 66 2.848 1.039 0.589 1.00 0.00 O ATOM 990 CB LEU A 66 3.764 -2.189 0.204 1.00 0.00 C ATOM 991 CG LEU A 66 3.807 -2.679 1.659 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.550 -3.417 2.104 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.973 -3.645 1.812 1.00 0.00 C ATOM 0 H LEU A 66 2.145 -2.477 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 66 2.009 -1.188 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.667 -3.047 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.709 -1.703 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 66 3.904 -1.787 2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.660 -3.730 3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.688 -2.755 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.401 -4.294 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.017 -4.002 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.835 -4.492 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.904 -3.134 1.565 1.00 0.00 H new ATOM 1004 N ASN A 67 3.613 0.600 -1.445 1.00 0.00 N ATOM 1005 CA ASN A 67 3.927 1.986 -1.812 1.00 0.00 C ATOM 1006 C ASN A 67 2.707 2.907 -1.691 1.00 0.00 C ATOM 1007 O ASN A 67 2.840 3.971 -1.106 1.00 0.00 O ATOM 1008 CB ASN A 67 4.508 2.048 -3.234 1.00 0.00 C ATOM 1009 CG ASN A 67 4.820 3.467 -3.675 1.00 0.00 C ATOM 1010 OD1 ASN A 67 5.790 4.080 -3.257 1.00 0.00 O ATOM 1011 ND2 ASN A 67 4.000 4.036 -4.532 1.00 0.00 N ATOM 0 H ASN A 67 3.849 -0.069 -2.178 1.00 0.00 H new ATOM 0 HA ASN A 67 4.675 2.345 -1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.418 1.449 -3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.800 1.602 -3.932 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.174 4.990 -4.848 1.00 0.00 H new ATOM 0 HD22 ASN A 67 3.190 3.523 -4.881 1.00 0.00 H new ATOM 1017 N THR A 68 1.522 2.517 -2.175 1.00 0.00 N ATOM 1018 CA THR A 68 0.280 3.298 -1.987 1.00 0.00 C ATOM 1019 C THR A 68 -0.011 3.580 -0.504 1.00 0.00 C ATOM 1020 O THR A 68 -0.362 4.704 -0.137 1.00 0.00 O ATOM 1021 CB THR A 68 -0.885 2.566 -2.680 1.00 0.00 C ATOM 1022 OG1 THR A 68 -0.764 2.778 -4.071 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.292 3.007 -2.291 1.00 0.00 C ATOM 0 H THR A 68 1.390 1.656 -2.706 1.00 0.00 H new ATOM 0 HA THR A 68 0.406 4.277 -2.450 1.00 0.00 H new ATOM 0 HB THR A 68 -0.793 1.527 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.258 2.041 -4.471 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.024 2.419 -2.845 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.438 2.855 -1.222 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.421 4.063 -2.528 1.00 0.00 H new ATOM 1031 N LEU A 69 0.199 2.590 0.366 1.00 0.00 N ATOM 1032 CA LEU A 69 0.020 2.688 1.819 1.00 0.00 C ATOM 1033 C LEU A 69 1.163 3.469 2.502 1.00 0.00 C ATOM 1034 O LEU A 69 0.900 4.416 3.232 1.00 0.00 O ATOM 1035 CB LEU A 69 -0.140 1.248 2.351 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.588 0.707 2.290 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -2.424 1.079 1.067 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -1.572 -0.811 2.453 1.00 0.00 C ATOM 0 H LEU A 69 0.509 1.665 0.069 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.871 3.268 2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.508 0.586 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.206 1.214 3.384 1.00 0.00 H new ATOM 0 HG LEU A 69 -2.091 1.212 3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.415 0.634 1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -2.517 2.163 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.937 0.705 0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.592 -1.192 2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.984 -1.257 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -1.128 -1.069 3.415 1.00 0.00 H new ATOM 1049 N ASN A 70 2.421 3.146 2.205 1.00 0.00 N ATOM 1050 CA ASN A 70 3.654 3.806 2.655 1.00 0.00 C ATOM 1051 C ASN A 70 3.735 5.284 2.209 1.00 0.00 C ATOM 1052 O ASN A 70 4.360 6.107 2.878 1.00 0.00 O ATOM 1053 CB ASN A 70 4.881 3.041 2.111 1.00 0.00 C ATOM 1054 CG ASN A 70 4.973 1.572 2.506 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.464 1.123 3.518 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.643 0.764 1.712 1.00 0.00 N ATOM 0 H ASN A 70 2.625 2.354 1.595 1.00 0.00 H new ATOM 0 HA ASN A 70 3.646 3.793 3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.873 3.106 1.023 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.783 3.548 2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.731 -0.225 1.947 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.074 1.126 0.862 1.00 0.00 H new ATOM 1062 N LYS A 71 3.090 5.630 1.087 1.00 0.00 N ATOM 1063 CA LYS A 71 2.893 6.998 0.593 1.00 0.00 C ATOM 1064 C LYS A 71 1.894 7.738 1.480 1.00 0.00 C ATOM 1065 O LYS A 71 2.293 8.664 2.177 1.00 0.00 O ATOM 1066 CB LYS A 71 2.482 6.943 -0.889 1.00 0.00 C ATOM 1067 CG LYS A 71 2.128 8.304 -1.505 1.00 0.00 C ATOM 1068 CD LYS A 71 2.117 8.241 -3.042 1.00 0.00 C ATOM 1069 CE LYS A 71 3.548 8.246 -3.603 1.00 0.00 C ATOM 1070 NZ LYS A 71 3.559 8.290 -5.090 1.00 0.00 N ATOM 0 H LYS A 71 2.673 4.932 0.472 1.00 0.00 H new ATOM 0 HA LYS A 71 3.821 7.568 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.297 6.500 -1.462 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.624 6.279 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.150 8.624 -1.146 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.849 9.052 -1.176 1.00 0.00 H new ATOM 0 HD2 LYS A 71 1.597 7.340 -3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.563 9.091 -3.441 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.089 9.107 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.075 7.355 -3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.542 8.292 -5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.064 7.456 -5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.078 9.153 -5.415 1.00 0.00 H new ATOM 1080 N CYS A 72 0.643 7.278 1.581 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.323 7.844 2.539 1.00 0.00 C ATOM 1082 C CYS A 72 0.114 7.735 4.019 1.00 0.00 C ATOM 1083 O CYS A 72 -0.446 8.418 4.870 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.721 7.261 2.292 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.453 8.135 0.878 1.00 0.00 S ATOM 0 H CYS A 72 0.272 6.516 1.013 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.358 8.917 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.657 6.192 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.345 7.380 3.178 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.640 7.661 0.642 1.00 0.00 H new ATOM 1090 N ALA A 73 1.140 6.949 4.339 1.00 0.00 N ATOM 1091 CA ALA A 73 1.787 6.924 5.645 1.00 0.00 C ATOM 1092 C ALA A 73 2.716 8.124 5.929 1.00 0.00 C ATOM 1093 O ALA A 73 2.736 8.608 7.063 1.00 0.00 O ATOM 1094 CB ALA A 73 2.553 5.613 5.748 1.00 0.00 C ATOM 0 H ALA A 73 1.555 6.294 3.676 1.00 0.00 H new ATOM 0 HA ALA A 73 1.008 7.003 6.404 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.052 5.558 6.715 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.860 4.778 5.650 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.297 5.563 4.953 1.00 0.00 H new ATOM 1100 N VAL A 74 3.458 8.636 4.931 1.00 0.00 N ATOM 1101 CA VAL A 74 4.248 9.882 5.083 1.00 0.00 C ATOM 1102 C VAL A 74 3.401 11.159 4.920 1.00 0.00 C ATOM 1103 O VAL A 74 3.842 12.241 5.315 1.00 0.00 O ATOM 1104 CB VAL A 74 5.486 9.952 4.159 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.515 8.875 4.512 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.175 9.836 2.665 1.00 0.00 C ATOM 0 H VAL A 74 3.530 8.209 4.007 1.00 0.00 H new ATOM 0 HA VAL A 74 4.607 9.839 6.111 1.00 0.00 H new ATOM 0 HB VAL A 74 5.887 10.950 4.338 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.371 8.956 3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 74 6.846 9.012 5.541 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.062 7.890 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.102 9.895 2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 74 4.688 8.881 2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 74 4.513 10.649 2.367 1.00 0.00 H new