USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0119 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0512 X(o=-0.051,f=-0.051) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.0585 X(o=-0.058,f=-0.12) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 68 CYS SG : rot 78:sc= 0.0282 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 150:sc= 0 USER MOD Single : A 75 ASN : amide:sc= -0.502 X(o=-0.5,f=-0.51) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 7.571 7.761 8.162 1.00 0.00 N ATOM 275 CA ILE A 19 8.610 6.719 8.078 1.00 0.00 C ATOM 276 C ILE A 19 7.975 5.331 7.885 1.00 0.00 C ATOM 277 O ILE A 19 8.532 4.493 7.171 1.00 0.00 O ATOM 278 CB ILE A 19 9.550 6.760 9.311 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.156 8.167 9.552 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.713 5.766 9.128 1.00 0.00 C ATOM 281 CD1 ILE A 19 9.374 9.014 10.564 1.00 0.00 C ATOM 0 HA ILE A 19 9.227 6.922 7.202 1.00 0.00 H new ATOM 0 HB ILE A 19 8.937 6.492 10.172 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.182 8.055 9.902 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.200 8.701 8.603 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.365 5.805 10.000 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.315 4.757 9.017 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.282 6.032 8.237 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.859 9.983 10.679 1.00 0.00 H new ATOM 0 HD12 ILE A 19 8.354 9.159 10.207 1.00 0.00 H new ATOM 0 HD13 ILE A 19 9.352 8.503 11.526 1.00 0.00 H new ATOM 293 N GLU A 20 6.765 5.103 8.414 1.00 0.00 N ATOM 294 CA GLU A 20 5.959 3.908 8.110 1.00 0.00 C ATOM 295 C GLU A 20 5.723 3.727 6.600 1.00 0.00 C ATOM 296 O GLU A 20 5.630 2.592 6.130 1.00 0.00 O ATOM 297 CB GLU A 20 4.599 3.938 8.829 1.00 0.00 C ATOM 298 CG GLU A 20 4.695 3.765 10.349 1.00 0.00 C ATOM 299 CD GLU A 20 3.296 3.602 10.975 1.00 0.00 C ATOM 300 OE1 GLU A 20 2.584 4.616 11.169 1.00 0.00 O ATOM 301 OE2 GLU A 20 2.907 2.448 11.293 1.00 0.00 O ATOM 0 H GLU A 20 6.314 5.743 9.067 1.00 0.00 H new ATOM 0 HA GLU A 20 6.541 3.062 8.475 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.105 4.885 8.612 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.967 3.148 8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.305 2.892 10.582 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.195 4.629 10.786 1.00 0.00 H new ATOM 308 N ALA A 21 5.681 4.816 5.824 1.00 0.00 N ATOM 309 CA ALA A 21 5.570 4.762 4.368 1.00 0.00 C ATOM 310 C ALA A 21 6.808 4.137 3.692 1.00 0.00 C ATOM 311 O ALA A 21 6.670 3.235 2.861 1.00 0.00 O ATOM 312 CB ALA A 21 5.270 6.166 3.828 1.00 0.00 C ATOM 0 H ALA A 21 5.724 5.765 6.195 1.00 0.00 H new ATOM 0 HA ALA A 21 4.742 4.099 4.118 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.187 6.128 2.742 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.332 6.526 4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.077 6.843 4.107 1.00 0.00 H new ATOM 318 N LYS A 22 8.021 4.571 4.073 1.00 0.00 N ATOM 319 CA LYS A 22 9.295 3.981 3.620 1.00 0.00 C ATOM 320 C LYS A 22 9.363 2.493 3.968 1.00 0.00 C ATOM 321 O LYS A 22 9.653 1.668 3.100 1.00 0.00 O ATOM 322 CB LYS A 22 10.482 4.755 4.224 1.00 0.00 C ATOM 323 CG LYS A 22 11.825 4.295 3.627 1.00 0.00 C ATOM 324 CD LYS A 22 13.042 4.964 4.284 1.00 0.00 C ATOM 325 CE LYS A 22 13.263 4.455 5.718 1.00 0.00 C ATOM 326 NZ LYS A 22 14.481 5.051 6.327 1.00 0.00 N ATOM 0 H LYS A 22 8.148 5.354 4.714 1.00 0.00 H new ATOM 0 HA LYS A 22 9.352 4.063 2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.350 5.822 4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.497 4.614 5.305 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.911 3.214 3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.833 4.511 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.932 4.768 3.687 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.900 6.045 4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.394 4.698 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.354 3.369 5.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.600 4.686 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.313 4.799 5.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.383 6.086 6.357 1.00 0.00 H new ATOM 340 N GLU A 23 9.058 2.155 5.224 1.00 0.00 N ATOM 341 CA GLU A 23 8.971 0.766 5.688 1.00 0.00 C ATOM 342 C GLU A 23 7.995 -0.066 4.846 1.00 0.00 C ATOM 343 O GLU A 23 8.357 -1.153 4.412 1.00 0.00 O ATOM 344 CB GLU A 23 8.527 0.676 7.151 1.00 0.00 C ATOM 345 CG GLU A 23 9.594 1.034 8.191 1.00 0.00 C ATOM 346 CD GLU A 23 9.089 0.780 9.630 1.00 0.00 C ATOM 347 OE1 GLU A 23 8.247 -0.129 9.843 1.00 0.00 O ATOM 348 OE2 GLU A 23 9.544 1.483 10.564 1.00 0.00 O ATOM 0 H GLU A 23 8.863 2.841 5.953 1.00 0.00 H new ATOM 0 HA GLU A 23 9.979 0.364 5.583 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.671 1.336 7.293 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.182 -0.340 7.345 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.493 0.444 8.010 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.873 2.082 8.082 1.00 0.00 H new ATOM 355 N ALA A 24 6.774 0.418 4.604 1.00 0.00 N ATOM 356 CA ALA A 24 5.758 -0.285 3.823 1.00 0.00 C ATOM 357 C ALA A 24 6.221 -0.619 2.395 1.00 0.00 C ATOM 358 O ALA A 24 6.133 -1.776 1.983 1.00 0.00 O ATOM 359 CB ALA A 24 4.481 0.556 3.817 1.00 0.00 C ATOM 0 H ALA A 24 6.460 1.324 4.952 1.00 0.00 H new ATOM 0 HA ALA A 24 5.567 -1.249 4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.712 0.045 3.238 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.132 0.695 4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.687 1.528 3.369 1.00 0.00 H new ATOM 365 N CYS A 25 6.747 0.363 1.654 1.00 0.00 N ATOM 366 CA CYS A 25 7.303 0.153 0.313 1.00 0.00 C ATOM 367 C CYS A 25 8.412 -0.916 0.306 1.00 0.00 C ATOM 368 O CYS A 25 8.369 -1.840 -0.508 1.00 0.00 O ATOM 369 CB CYS A 25 7.818 1.491 -0.238 1.00 0.00 C ATOM 370 SG CYS A 25 6.430 2.606 -0.595 1.00 0.00 S ATOM 0 H CYS A 25 6.799 1.331 1.970 1.00 0.00 H new ATOM 0 HA CYS A 25 6.510 -0.223 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.489 1.955 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.397 1.319 -1.145 1.00 0.00 H new ATOM 0 HG CYS A 25 6.886 3.732 -1.058 1.00 0.00 H new ATOM 376 N ASP A 26 9.389 -0.813 1.214 1.00 0.00 N ATOM 377 CA ASP A 26 10.486 -1.779 1.366 1.00 0.00 C ATOM 378 C ASP A 26 10.001 -3.181 1.782 1.00 0.00 C ATOM 379 O ASP A 26 10.443 -4.191 1.232 1.00 0.00 O ATOM 380 CB ASP A 26 11.494 -1.227 2.383 1.00 0.00 C ATOM 381 CG ASP A 26 12.722 -2.140 2.523 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.555 -2.177 1.586 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.867 -2.809 3.573 1.00 0.00 O ATOM 0 H ASP A 26 9.441 -0.040 1.878 1.00 0.00 H new ATOM 0 HA ASP A 26 10.961 -1.905 0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.814 -0.232 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.009 -1.119 3.353 1.00 0.00 H new ATOM 388 N TRP A 27 9.063 -3.256 2.728 1.00 0.00 N ATOM 389 CA TRP A 27 8.480 -4.498 3.228 1.00 0.00 C ATOM 390 C TRP A 27 7.704 -5.256 2.144 1.00 0.00 C ATOM 391 O TRP A 27 7.888 -6.461 2.002 1.00 0.00 O ATOM 392 CB TRP A 27 7.585 -4.204 4.438 1.00 0.00 C ATOM 393 CG TRP A 27 7.011 -5.431 5.072 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.585 -6.130 6.076 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.806 -6.169 4.697 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.824 -7.249 6.350 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.734 -7.334 5.512 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.780 -5.989 3.740 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.714 -8.282 5.372 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.741 -6.929 3.601 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.706 -8.074 4.414 1.00 0.00 C ATOM 0 H TRP A 27 8.678 -2.427 3.180 1.00 0.00 H new ATOM 0 HA TRP A 27 9.299 -5.148 3.537 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.164 -3.657 5.183 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.770 -3.551 4.126 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.497 -5.856 6.585 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.041 -7.927 7.080 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.794 -5.115 3.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.701 -9.165 5.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.967 -6.769 2.865 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.907 -8.792 4.304 1.00 0.00 H new ATOM 412 N LEU A 28 6.869 -4.570 1.353 1.00 0.00 N ATOM 413 CA LEU A 28 6.068 -5.172 0.278 1.00 0.00 C ATOM 414 C LEU A 28 6.938 -5.932 -0.736 1.00 0.00 C ATOM 415 O LEU A 28 6.691 -7.111 -1.003 1.00 0.00 O ATOM 416 CB LEU A 28 5.227 -4.073 -0.400 1.00 0.00 C ATOM 417 CG LEU A 28 3.968 -3.666 0.388 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.376 -2.380 -0.188 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.883 -4.742 0.324 1.00 0.00 C ATOM 0 H LEU A 28 6.728 -3.564 1.443 1.00 0.00 H new ATOM 0 HA LEU A 28 5.400 -5.915 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.851 -3.192 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.927 -4.419 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 28 4.279 -3.525 1.423 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.487 -2.103 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.112 -1.579 -0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.107 -2.539 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.012 -4.415 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.597 -4.909 -0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.266 -5.670 0.748 1.00 0.00 H new ATOM 431 N ARG A 29 7.984 -5.288 -1.274 1.00 0.00 N ATOM 432 CA ARG A 29 8.965 -5.943 -2.161 1.00 0.00 C ATOM 433 C ARG A 29 9.741 -7.072 -1.465 1.00 0.00 C ATOM 434 O ARG A 29 9.875 -8.150 -2.046 1.00 0.00 O ATOM 435 CB ARG A 29 9.876 -4.906 -2.854 1.00 0.00 C ATOM 436 CG ARG A 29 10.732 -4.054 -1.905 1.00 0.00 C ATOM 437 CD ARG A 29 11.509 -2.944 -2.621 1.00 0.00 C ATOM 438 NE ARG A 29 12.640 -3.471 -3.411 1.00 0.00 N ATOM 439 CZ ARG A 29 13.688 -2.793 -3.847 1.00 0.00 C ATOM 440 NH1 ARG A 29 13.818 -1.511 -3.646 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.639 -3.397 -4.499 1.00 0.00 N ATOM 0 H ARG A 29 8.176 -4.300 -1.109 1.00 0.00 H new ATOM 0 HA ARG A 29 8.403 -6.440 -2.952 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.538 -5.430 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.254 -4.241 -3.453 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.087 -3.607 -1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.436 -4.701 -1.382 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.833 -2.397 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.883 -2.233 -1.885 1.00 0.00 H new ATOM 0 HE ARG A 29 12.609 -4.463 -3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.097 -0.999 -3.138 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.641 -1.021 -3.997 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.579 -4.400 -4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.445 -2.868 -4.832 1.00 0.00 H new ATOM 455 N ALA A 30 10.190 -6.880 -0.221 1.00 0.00 N ATOM 456 CA ALA A 30 10.910 -7.897 0.558 1.00 0.00 C ATOM 457 C ALA A 30 10.064 -9.154 0.867 1.00 0.00 C ATOM 458 O ALA A 30 10.580 -10.274 0.841 1.00 0.00 O ATOM 459 CB ALA A 30 11.434 -7.253 1.847 1.00 0.00 C ATOM 0 H ALA A 30 10.063 -6.002 0.282 1.00 0.00 H new ATOM 0 HA ALA A 30 11.740 -8.254 -0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.971 -7.998 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.108 -6.434 1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.596 -6.868 2.428 1.00 0.00 H new ATOM 465 N ALA A 31 8.761 -8.985 1.114 1.00 0.00 N ATOM 466 CA ALA A 31 7.774 -10.049 1.312 1.00 0.00 C ATOM 467 C ALA A 31 7.431 -10.836 0.024 1.00 0.00 C ATOM 468 O ALA A 31 6.721 -11.844 0.089 1.00 0.00 O ATOM 469 CB ALA A 31 6.514 -9.416 1.918 1.00 0.00 C ATOM 0 H ALA A 31 8.346 -8.056 1.185 1.00 0.00 H new ATOM 0 HA ALA A 31 8.207 -10.790 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.760 -10.187 2.077 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.763 -8.950 2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.123 -8.660 1.237 1.00 0.00 H new ATOM 475 N GLY A 32 7.924 -10.396 -1.141 1.00 0.00 N ATOM 476 CA GLY A 32 7.700 -11.030 -2.445 1.00 0.00 C ATOM 477 C GLY A 32 6.542 -10.435 -3.258 1.00 0.00 C ATOM 478 O GLY A 32 6.149 -11.029 -4.263 1.00 0.00 O ATOM 0 H GLY A 32 8.508 -9.562 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.615 -10.954 -3.033 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.509 -12.092 -2.289 1.00 0.00 H new ATOM 482 N PHE A 33 6.000 -9.277 -2.852 1.00 0.00 N ATOM 483 CA PHE A 33 4.855 -8.606 -3.486 1.00 0.00 C ATOM 484 C PHE A 33 5.174 -7.145 -3.900 1.00 0.00 C ATOM 485 O PHE A 33 4.495 -6.211 -3.463 1.00 0.00 O ATOM 486 CB PHE A 33 3.629 -8.720 -2.557 1.00 0.00 C ATOM 487 CG PHE A 33 3.318 -10.124 -2.058 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.094 -11.175 -2.971 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.269 -10.387 -0.675 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.843 -12.478 -2.506 1.00 0.00 C ATOM 491 CE2 PHE A 33 3.000 -11.686 -0.210 1.00 0.00 C ATOM 492 CZ PHE A 33 2.793 -12.735 -1.124 1.00 0.00 C ATOM 0 H PHE A 33 6.359 -8.765 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 33 4.623 -9.110 -4.424 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.786 -8.072 -1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.756 -8.339 -3.087 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.115 -10.978 -4.033 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.439 -9.587 0.031 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.689 -13.282 -3.210 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.952 -11.879 0.852 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.596 -13.735 -0.766 1.00 0.00 H new ATOM 502 N PRO A 34 6.181 -6.909 -4.775 1.00 0.00 N ATOM 503 CA PRO A 34 6.549 -5.564 -5.237 1.00 0.00 C ATOM 504 C PRO A 34 5.473 -4.905 -6.117 1.00 0.00 C ATOM 505 O PRO A 34 5.447 -3.681 -6.234 1.00 0.00 O ATOM 506 CB PRO A 34 7.858 -5.748 -6.016 1.00 0.00 C ATOM 507 CG PRO A 34 7.758 -7.174 -6.549 1.00 0.00 C ATOM 508 CD PRO A 34 7.028 -7.905 -5.425 1.00 0.00 C ATOM 0 HA PRO A 34 6.657 -4.890 -4.387 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.949 -5.023 -6.825 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.729 -5.620 -5.373 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.204 -7.217 -7.487 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.741 -7.604 -6.740 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.430 -8.727 -5.819 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.736 -8.336 -4.717 1.00 0.00 H new ATOM 516 N GLN A 35 4.567 -5.695 -6.704 1.00 0.00 N ATOM 517 CA GLN A 35 3.441 -5.237 -7.528 1.00 0.00 C ATOM 518 C GLN A 35 2.601 -4.164 -6.815 1.00 0.00 C ATOM 519 O GLN A 35 2.315 -3.122 -7.409 1.00 0.00 O ATOM 520 CB GLN A 35 2.617 -6.470 -7.950 1.00 0.00 C ATOM 521 CG GLN A 35 1.408 -6.163 -8.852 1.00 0.00 C ATOM 522 CD GLN A 35 0.093 -6.083 -8.073 1.00 0.00 C ATOM 523 OE1 GLN A 35 -0.302 -5.047 -7.557 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.637 -7.171 -7.946 1.00 0.00 N ATOM 0 H GLN A 35 4.599 -6.711 -6.615 1.00 0.00 H new ATOM 0 HA GLN A 35 3.816 -4.743 -8.424 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.273 -7.167 -8.471 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.263 -6.977 -7.052 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.577 -5.219 -9.369 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.326 -6.935 -9.617 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.326 -8.046 -8.368 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.513 -7.139 -7.425 1.00 0.00 H new ATOM 533 N TYR A 36 2.274 -4.371 -5.534 1.00 0.00 N ATOM 534 CA TYR A 36 1.587 -3.366 -4.720 1.00 0.00 C ATOM 535 C TYR A 36 2.426 -2.090 -4.563 1.00 0.00 C ATOM 536 O TYR A 36 1.940 -1.013 -4.891 1.00 0.00 O ATOM 537 CB TYR A 36 1.195 -3.940 -3.351 1.00 0.00 C ATOM 538 CG TYR A 36 0.087 -4.982 -3.371 1.00 0.00 C ATOM 539 CD1 TYR A 36 -1.127 -4.719 -4.040 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.248 -6.195 -2.669 1.00 0.00 C ATOM 541 CE1 TYR A 36 -2.167 -5.665 -4.021 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.798 -7.139 -2.636 1.00 0.00 C ATOM 543 CZ TYR A 36 -2.010 -6.873 -3.312 1.00 0.00 C ATOM 544 OH TYR A 36 -3.033 -7.769 -3.280 1.00 0.00 O ATOM 0 H TYR A 36 2.478 -5.237 -5.036 1.00 0.00 H new ATOM 0 HA TYR A 36 0.673 -3.091 -5.247 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.080 -4.385 -2.896 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.885 -3.117 -2.707 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.258 -3.787 -4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.175 -6.401 -2.155 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.087 -5.466 -4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.673 -8.065 -2.094 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.767 -8.550 -2.752 1.00 0.00 H new ATOM 554 N ALA A 37 3.684 -2.184 -4.117 1.00 0.00 N ATOM 555 CA ALA A 37 4.563 -1.022 -3.929 1.00 0.00 C ATOM 556 C ALA A 37 4.707 -0.152 -5.197 1.00 0.00 C ATOM 557 O ALA A 37 4.650 1.077 -5.117 1.00 0.00 O ATOM 558 CB ALA A 37 5.928 -1.508 -3.422 1.00 0.00 C ATOM 0 H ALA A 37 4.124 -3.072 -3.875 1.00 0.00 H new ATOM 0 HA ALA A 37 4.102 -0.369 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.589 -0.653 -3.279 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.799 -2.030 -2.474 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.367 -2.187 -4.153 1.00 0.00 H new ATOM 564 N GLN A 38 4.828 -0.774 -6.376 1.00 0.00 N ATOM 565 CA GLN A 38 4.891 -0.089 -7.675 1.00 0.00 C ATOM 566 C GLN A 38 3.613 0.701 -8.038 1.00 0.00 C ATOM 567 O GLN A 38 3.677 1.624 -8.854 1.00 0.00 O ATOM 568 CB GLN A 38 5.215 -1.117 -8.776 1.00 0.00 C ATOM 569 CG GLN A 38 6.660 -1.645 -8.707 1.00 0.00 C ATOM 570 CD GLN A 38 7.697 -0.568 -9.032 1.00 0.00 C ATOM 571 OE1 GLN A 38 7.772 -0.047 -10.138 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.535 -0.184 -8.090 1.00 0.00 N ATOM 0 H GLN A 38 4.886 -1.789 -6.456 1.00 0.00 H new ATOM 0 HA GLN A 38 5.682 0.657 -7.596 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.524 -1.956 -8.695 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.048 -0.660 -9.751 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.852 -2.039 -7.709 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.773 -2.475 -9.404 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.488 -0.606 -7.163 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.230 0.535 -8.288 1.00 0.00 H new ATOM 581 N LEU A 39 2.465 0.394 -7.422 1.00 0.00 N ATOM 582 CA LEU A 39 1.189 1.102 -7.593 1.00 0.00 C ATOM 583 C LEU A 39 0.991 2.294 -6.631 1.00 0.00 C ATOM 584 O LEU A 39 -0.036 2.973 -6.720 1.00 0.00 O ATOM 585 CB LEU A 39 0.032 0.087 -7.474 1.00 0.00 C ATOM 586 CG LEU A 39 -0.132 -0.868 -8.673 1.00 0.00 C ATOM 587 CD1 LEU A 39 -1.278 -1.839 -8.389 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.454 -0.139 -9.983 1.00 0.00 C ATOM 0 H LEU A 39 2.396 -0.384 -6.766 1.00 0.00 H new ATOM 0 HA LEU A 39 1.200 1.550 -8.587 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.184 -0.509 -6.574 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.899 0.637 -7.338 1.00 0.00 H new ATOM 0 HG LEU A 39 0.822 -1.382 -8.795 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.398 -2.517 -9.234 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.053 -2.415 -7.491 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.201 -1.279 -8.239 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.557 -0.866 -10.788 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.387 0.414 -9.872 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.353 0.554 -10.221 1.00 0.00 H new ATOM 600 N TYR A 40 1.946 2.592 -5.738 1.00 0.00 N ATOM 601 CA TYR A 40 1.856 3.726 -4.802 1.00 0.00 C ATOM 602 C TYR A 40 1.749 5.075 -5.528 1.00 0.00 C ATOM 603 O TYR A 40 0.809 5.837 -5.296 1.00 0.00 O ATOM 604 CB TYR A 40 3.048 3.723 -3.828 1.00 0.00 C ATOM 605 CG TYR A 40 3.067 4.860 -2.812 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.878 5.304 -2.190 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.295 5.460 -2.467 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.915 6.349 -1.248 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.338 6.500 -1.516 1.00 0.00 C ATOM 610 CZ TYR A 40 3.146 6.947 -0.903 1.00 0.00 C ATOM 611 OH TYR A 40 3.173 7.948 0.020 1.00 0.00 O ATOM 0 H TYR A 40 2.806 2.052 -5.643 1.00 0.00 H new ATOM 0 HA TYR A 40 0.936 3.598 -4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.051 2.776 -3.288 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.970 3.762 -4.409 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.936 4.839 -2.439 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.208 5.121 -2.934 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.000 6.694 -0.789 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.282 6.955 -1.256 1.00 0.00 H new ATOM 0 HH TYR A 40 4.096 8.252 0.146 1.00 0.00 H new ATOM 621 N GLU A 41 2.679 5.362 -6.443 1.00 0.00 N ATOM 622 CA GLU A 41 2.679 6.597 -7.247 1.00 0.00 C ATOM 623 C GLU A 41 1.524 6.656 -8.268 1.00 0.00 C ATOM 624 O GLU A 41 1.175 7.735 -8.750 1.00 0.00 O ATOM 625 CB GLU A 41 4.028 6.757 -7.966 1.00 0.00 C ATOM 626 CG GLU A 41 5.201 6.901 -6.985 1.00 0.00 C ATOM 627 CD GLU A 41 6.506 7.239 -7.729 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.175 6.313 -8.251 1.00 0.00 O ATOM 629 OE2 GLU A 41 6.881 8.437 -7.794 1.00 0.00 O ATOM 0 H GLU A 41 3.461 4.742 -6.652 1.00 0.00 H new ATOM 0 HA GLU A 41 2.526 7.424 -6.553 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.199 5.893 -8.608 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.990 7.633 -8.614 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.979 7.684 -6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.327 5.974 -6.425 1.00 0.00 H new ATOM 636 N ASP A 42 0.896 5.514 -8.576 1.00 0.00 N ATOM 637 CA ASP A 42 -0.328 5.413 -9.384 1.00 0.00 C ATOM 638 C ASP A 42 -1.620 5.624 -8.555 1.00 0.00 C ATOM 639 O ASP A 42 -2.719 5.668 -9.111 1.00 0.00 O ATOM 640 CB ASP A 42 -0.342 4.049 -10.101 1.00 0.00 C ATOM 641 CG ASP A 42 -1.076 4.115 -11.455 1.00 0.00 C ATOM 642 OD1 ASP A 42 -0.605 4.847 -12.360 1.00 0.00 O ATOM 643 OD2 ASP A 42 -2.093 3.406 -11.642 1.00 0.00 O ATOM 0 H ASP A 42 1.236 4.606 -8.260 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.316 6.219 -10.118 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.683 3.713 -10.260 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.825 3.309 -9.463 1.00 0.00 H new ATOM 648 N SER A 43 -1.496 5.762 -7.226 1.00 0.00 N ATOM 649 CA SER A 43 -2.563 5.917 -6.219 1.00 0.00 C ATOM 650 C SER A 43 -3.552 4.738 -6.121 1.00 0.00 C ATOM 651 O SER A 43 -4.626 4.873 -5.533 1.00 0.00 O ATOM 652 CB SER A 43 -3.284 7.270 -6.371 1.00 0.00 C ATOM 653 OG SER A 43 -2.360 8.349 -6.315 1.00 0.00 O ATOM 0 H SER A 43 -0.574 5.769 -6.790 1.00 0.00 H new ATOM 0 HA SER A 43 -2.047 5.906 -5.259 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.821 7.295 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.027 7.381 -5.581 1.00 0.00 H new ATOM 0 HG SER A 43 -2.841 9.197 -6.415 1.00 0.00 H new ATOM 659 N GLN A 44 -3.209 3.563 -6.663 1.00 0.00 N ATOM 660 CA GLN A 44 -4.068 2.366 -6.724 1.00 0.00 C ATOM 661 C GLN A 44 -3.958 1.446 -5.482 1.00 0.00 C ATOM 662 O GLN A 44 -4.290 0.264 -5.554 1.00 0.00 O ATOM 663 CB GLN A 44 -3.787 1.606 -8.039 1.00 0.00 C ATOM 664 CG GLN A 44 -4.229 2.357 -9.303 1.00 0.00 C ATOM 665 CD GLN A 44 -5.737 2.599 -9.388 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.562 1.757 -9.056 1.00 0.00 O ATOM 667 NE2 GLN A 44 -6.164 3.759 -9.841 1.00 0.00 N ATOM 0 H GLN A 44 -2.294 3.410 -7.087 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.104 2.706 -6.714 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.719 1.400 -8.106 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.296 0.642 -8.005 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.715 3.317 -9.341 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.912 1.791 -10.179 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.494 4.474 -10.123 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.165 3.942 -9.910 1.00 0.00 H new ATOM 676 N PHE A 45 -3.484 1.952 -4.337 1.00 0.00 N ATOM 677 CA PHE A 45 -3.430 1.210 -3.064 1.00 0.00 C ATOM 678 C PHE A 45 -4.809 0.781 -2.507 1.00 0.00 C ATOM 679 O PHE A 45 -5.002 -0.418 -2.283 1.00 0.00 O ATOM 680 CB PHE A 45 -2.607 1.989 -2.022 1.00 0.00 C ATOM 681 CG PHE A 45 -1.208 1.442 -1.839 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.297 1.473 -2.910 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.822 0.872 -0.611 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.991 0.941 -2.747 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.468 0.335 -0.456 1.00 0.00 C ATOM 686 CZ PHE A 45 1.372 0.358 -1.530 1.00 0.00 C ATOM 0 H PHE A 45 -3.121 2.902 -4.264 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.925 0.270 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.545 3.034 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.128 1.965 -1.065 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.588 1.905 -3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.519 0.847 0.214 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.695 0.981 -3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.764 -0.095 0.489 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.357 -0.072 -1.419 1.00 0.00 H new ATOM 696 N PRO A 46 -5.771 1.696 -2.249 1.00 0.00 N ATOM 697 CA PRO A 46 -7.070 1.346 -1.667 1.00 0.00 C ATOM 698 C PRO A 46 -8.032 0.744 -2.715 1.00 0.00 C ATOM 699 O PRO A 46 -8.931 1.416 -3.225 1.00 0.00 O ATOM 700 CB PRO A 46 -7.584 2.647 -1.039 1.00 0.00 C ATOM 701 CG PRO A 46 -7.010 3.724 -1.957 1.00 0.00 C ATOM 702 CD PRO A 46 -5.651 3.148 -2.356 1.00 0.00 C ATOM 0 HA PRO A 46 -6.989 0.560 -0.916 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.673 2.679 -1.012 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.236 2.764 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.646 3.895 -2.825 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.908 4.680 -1.443 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.388 3.442 -3.372 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.863 3.522 -1.702 1.00 0.00 H new ATOM 710 N ILE A 47 -7.851 -0.543 -3.029 1.00 0.00 N ATOM 711 CA ILE A 47 -8.650 -1.317 -4.000 1.00 0.00 C ATOM 712 C ILE A 47 -9.261 -2.574 -3.358 1.00 0.00 C ATOM 713 O ILE A 47 -8.983 -3.707 -3.754 1.00 0.00 O ATOM 714 CB ILE A 47 -7.855 -1.607 -5.298 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.503 -2.318 -5.041 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.658 -0.295 -6.080 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.919 -2.977 -6.296 1.00 0.00 C ATOM 0 H ILE A 47 -7.114 -1.102 -2.599 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.495 -0.699 -4.305 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.442 -2.305 -5.895 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.787 -1.594 -4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.640 -3.077 -4.270 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.099 -0.496 -6.994 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.630 0.126 -6.335 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.105 0.415 -5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.972 -3.457 -6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.617 -3.724 -6.673 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.752 -2.219 -7.061 1.00 0.00 H new ATOM 729 N ASN A 48 -10.116 -2.362 -2.351 1.00 0.00 N ATOM 730 CA ASN A 48 -10.785 -3.394 -1.548 1.00 0.00 C ATOM 731 C ASN A 48 -9.774 -4.378 -0.919 1.00 0.00 C ATOM 732 O ASN A 48 -9.659 -5.534 -1.336 1.00 0.00 O ATOM 733 CB ASN A 48 -11.894 -4.092 -2.372 1.00 0.00 C ATOM 734 CG ASN A 48 -12.987 -3.168 -2.897 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.759 -2.248 -3.670 1.00 0.00 O ATOM 736 ND2 ASN A 48 -14.225 -3.393 -2.519 1.00 0.00 N ATOM 0 H ASN A 48 -10.373 -1.419 -2.059 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.279 -2.911 -0.705 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.431 -4.600 -3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.356 -4.861 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.980 -2.804 -2.870 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.431 -4.157 -1.875 1.00 0.00 H new ATOM 743 N ILE A 49 -9.052 -3.933 0.120 1.00 0.00 N ATOM 744 CA ILE A 49 -8.042 -4.734 0.848 1.00 0.00 C ATOM 745 C ILE A 49 -8.629 -6.072 1.340 1.00 0.00 C ATOM 746 O ILE A 49 -7.988 -7.119 1.237 1.00 0.00 O ATOM 747 CB ILE A 49 -7.403 -3.901 1.988 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.620 -2.706 1.383 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.463 -4.764 2.854 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.083 -1.697 2.406 1.00 0.00 C ATOM 0 H ILE A 49 -9.152 -2.988 0.490 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.241 -4.993 0.155 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.202 -3.529 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.782 -3.096 0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.272 -2.181 0.685 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.031 -4.150 3.644 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.028 -5.583 3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.665 -5.169 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.551 -0.900 1.886 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.914 -1.272 2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.401 -2.201 3.091 1.00 0.00 H new ATOM 762 N VAL A 50 -9.884 -6.054 1.809 1.00 0.00 N ATOM 763 CA VAL A 50 -10.647 -7.243 2.234 1.00 0.00 C ATOM 764 C VAL A 50 -10.854 -8.243 1.087 1.00 0.00 C ATOM 765 O VAL A 50 -10.766 -9.450 1.308 1.00 0.00 O ATOM 766 CB VAL A 50 -12.014 -6.846 2.841 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.703 -8.045 3.507 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.877 -5.748 3.906 1.00 0.00 C ATOM 0 H VAL A 50 -10.415 -5.188 1.907 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.049 -7.734 3.001 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.609 -6.479 2.005 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.660 -7.730 3.923 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.869 -8.827 2.766 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.070 -8.431 4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.862 -5.502 4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.237 -6.103 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.435 -4.859 3.457 1.00 0.00 H new ATOM 969 N LEU A 63 1.121 -13.944 6.332 1.00 0.00 N ATOM 970 CA LEU A 63 1.611 -12.728 5.667 1.00 0.00 C ATOM 971 C LEU A 63 0.508 -11.672 5.435 1.00 0.00 C ATOM 972 O LEU A 63 0.818 -10.502 5.211 1.00 0.00 O ATOM 973 CB LEU A 63 2.312 -13.133 4.344 1.00 0.00 C ATOM 974 CG LEU A 63 3.839 -12.943 4.390 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.535 -13.667 3.238 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.190 -11.465 4.295 1.00 0.00 C ATOM 0 HA LEU A 63 2.327 -12.241 6.329 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.088 -14.177 4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.902 -12.541 3.526 1.00 0.00 H new ATOM 0 HG LEU A 63 4.181 -13.361 5.337 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.611 -13.509 3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.321 -14.734 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.170 -13.275 2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.273 -11.345 4.329 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.809 -11.060 3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.740 -10.930 5.131 1.00 0.00 H new ATOM 988 N VAL A 64 -0.771 -12.056 5.524 1.00 0.00 N ATOM 989 CA VAL A 64 -1.932 -11.165 5.334 1.00 0.00 C ATOM 990 C VAL A 64 -2.045 -10.097 6.433 1.00 0.00 C ATOM 991 O VAL A 64 -2.348 -8.944 6.134 1.00 0.00 O ATOM 992 CB VAL A 64 -3.231 -11.988 5.222 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.473 -11.102 5.101 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.196 -12.891 3.977 1.00 0.00 C ATOM 0 H VAL A 64 -1.038 -13.017 5.735 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.775 -10.628 4.398 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.291 -12.578 6.137 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.361 -11.729 5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.553 -10.465 5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.391 -10.480 4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.122 -13.463 3.916 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.091 -12.275 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.350 -13.575 4.047 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.768 -10.439 7.696 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.799 -9.496 8.829 1.00 0.00 C ATOM 1006 C GLU A 65 -0.904 -8.250 8.617 1.00 0.00 C ATOM 1007 O GLU A 65 -1.437 -7.133 8.614 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.467 -10.224 10.148 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.697 -10.847 10.821 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.594 -9.775 11.477 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -3.265 -9.302 12.593 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -4.637 -9.403 10.888 1.00 0.00 O ATOM 0 H GLU A 65 -1.513 -11.388 7.968 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.817 -9.112 8.892 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.734 -11.006 9.949 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.002 -9.519 10.837 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.274 -11.402 10.081 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.375 -11.564 11.576 1.00 0.00 H new ATOM 1019 N PRO A 66 0.424 -8.383 8.410 1.00 0.00 N ATOM 1020 CA PRO A 66 1.286 -7.236 8.123 1.00 0.00 C ATOM 1021 C PRO A 66 1.010 -6.602 6.748 1.00 0.00 C ATOM 1022 O PRO A 66 1.141 -5.384 6.623 1.00 0.00 O ATOM 1023 CB PRO A 66 2.720 -7.754 8.254 1.00 0.00 C ATOM 1024 CG PRO A 66 2.592 -9.244 7.942 1.00 0.00 C ATOM 1025 CD PRO A 66 1.222 -9.598 8.508 1.00 0.00 C ATOM 0 HA PRO A 66 1.093 -6.423 8.823 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.392 -7.254 7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.117 -7.586 9.255 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.648 -9.438 6.871 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.385 -9.824 8.413 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.765 -10.412 7.945 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.301 -9.931 9.543 1.00 0.00 H new ATOM 1033 N LEU A 67 0.563 -7.368 5.740 1.00 0.00 N ATOM 1034 CA LEU A 67 0.131 -6.826 4.442 1.00 0.00 C ATOM 1035 C LEU A 67 -0.978 -5.777 4.614 1.00 0.00 C ATOM 1036 O LEU A 67 -0.836 -4.658 4.123 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.286 -7.974 3.499 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.848 -7.535 2.132 1.00 0.00 C ATOM 1039 CD1 LEU A 67 0.189 -6.792 1.292 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.320 -8.756 1.341 1.00 0.00 C ATOM 0 H LEU A 67 0.491 -8.384 5.803 1.00 0.00 H new ATOM 0 HA LEU A 67 0.972 -6.309 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.580 -8.614 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.037 -8.582 4.004 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.679 -6.860 2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.254 -6.503 0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.517 -5.899 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.045 -7.442 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.715 -8.435 0.377 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.481 -9.433 1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.101 -9.272 1.900 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.049 -6.096 5.348 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.128 -5.152 5.650 1.00 0.00 C ATOM 1054 C CYS A 68 -2.615 -3.847 6.282 1.00 0.00 C ATOM 1055 O CYS A 68 -3.030 -2.769 5.855 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.177 -5.828 6.543 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.104 -7.049 5.572 1.00 0.00 S ATOM 0 H CYS A 68 -2.192 -7.022 5.751 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.592 -4.868 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -3.691 -6.314 7.389 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.857 -5.081 6.952 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.384 -8.121 5.422 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.681 -3.916 7.244 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.035 -2.733 7.846 1.00 0.00 C ATOM 1065 C ARG A 69 -0.256 -1.909 6.812 1.00 0.00 C ATOM 1066 O ARG A 69 -0.501 -0.710 6.685 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.140 -3.150 9.029 1.00 0.00 C ATOM 1068 CG ARG A 69 0.367 -1.916 9.798 1.00 0.00 C ATOM 1069 CD ARG A 69 1.395 -2.293 10.868 1.00 0.00 C ATOM 1070 NE ARG A 69 2.041 -1.087 11.424 1.00 0.00 N ATOM 1071 CZ ARG A 69 3.110 -1.043 12.196 1.00 0.00 C ATOM 1072 NH1 ARG A 69 3.714 -2.122 12.601 1.00 0.00 N ATOM 1073 NH2 ARG A 69 3.599 0.098 12.578 1.00 0.00 N ATOM 0 H ARG A 69 -1.349 -4.800 7.630 1.00 0.00 H new ATOM 0 HA ARG A 69 -1.824 -2.084 8.227 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.700 -3.798 9.703 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.708 -3.728 8.662 1.00 0.00 H new ATOM 0 HG2 ARG A 69 0.814 -1.210 9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.476 -1.409 10.267 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.907 -2.850 11.667 1.00 0.00 H new ATOM 0 HD3 ARG A 69 2.151 -2.950 10.437 1.00 0.00 H new ATOM 0 HE ARG A 69 1.615 -0.192 11.185 1.00 0.00 H new ATOM 0 HH11 ARG A 69 3.363 -3.038 12.322 1.00 0.00 H new ATOM 0 HH12 ARG A 69 4.538 -2.052 13.197 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.156 0.968 12.281 1.00 0.00 H new ATOM 0 HH22 ARG A 69 4.426 0.124 13.175 1.00 0.00 H new ATOM 1087 N ARG A 70 0.684 -2.528 6.083 1.00 0.00 N ATOM 1088 CA ARG A 70 1.537 -1.840 5.092 1.00 0.00 C ATOM 1089 C ARG A 70 0.741 -1.240 3.920 1.00 0.00 C ATOM 1090 O ARG A 70 1.124 -0.192 3.406 1.00 0.00 O ATOM 1091 CB ARG A 70 2.655 -2.769 4.581 1.00 0.00 C ATOM 1092 CG ARG A 70 3.673 -3.266 5.627 1.00 0.00 C ATOM 1093 CD ARG A 70 4.128 -2.238 6.675 1.00 0.00 C ATOM 1094 NE ARG A 70 5.358 -2.689 7.357 1.00 0.00 N ATOM 1095 CZ ARG A 70 6.102 -1.995 8.198 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.777 -0.812 8.628 1.00 0.00 N ATOM 1097 NH2 ARG A 70 7.234 -2.452 8.640 1.00 0.00 N ATOM 0 H ARG A 70 0.878 -3.526 6.162 1.00 0.00 H new ATOM 0 HA ARG A 70 1.994 -1.000 5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.190 -3.639 4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.201 -2.245 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.238 -4.118 6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.555 -3.631 5.100 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.306 -1.276 6.193 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.336 -2.085 7.408 1.00 0.00 H new ATOM 0 HE ARG A 70 5.666 -3.640 7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.909 -0.376 8.315 1.00 0.00 H new ATOM 0 HH12 ARG A 70 6.390 -0.320 9.278 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.567 -3.367 8.338 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.790 -1.896 9.289 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.391 -1.839 3.542 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.370 -1.224 2.637 1.00 0.00 C ATOM 1113 C LEU A 71 -2.079 -0.028 3.304 1.00 0.00 C ATOM 1114 O LEU A 71 -2.027 1.089 2.789 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.373 -2.280 2.133 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.776 -3.372 1.218 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.859 -4.392 0.862 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.200 -2.824 -0.088 1.00 0.00 C ATOM 0 H LEU A 71 -0.658 -2.772 3.857 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.838 -0.830 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.832 -2.763 2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.170 -1.771 1.591 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.960 -3.825 1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.436 -5.162 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.239 -4.852 1.774 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.675 -3.890 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.798 -3.645 -0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.987 -2.321 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.404 -2.114 0.135 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.720 -0.235 4.460 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.526 0.780 5.150 1.00 0.00 C ATOM 1132 C ASN A 72 -2.746 2.058 5.516 1.00 0.00 C ATOM 1133 O ASN A 72 -3.283 3.157 5.368 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.181 0.138 6.385 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.137 1.090 7.083 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -4.793 1.767 8.042 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.365 1.181 6.622 1.00 0.00 N ATOM 0 H ASN A 72 -2.693 -1.128 4.951 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.293 1.121 4.455 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.720 -0.760 6.084 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.406 -0.175 7.085 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -7.030 1.816 7.064 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.653 0.617 5.822 1.00 0.00 H new ATOM 1144 N THR A 73 -1.484 1.954 5.948 1.00 0.00 N ATOM 1145 CA THR A 73 -0.653 3.132 6.271 1.00 0.00 C ATOM 1146 C THR A 73 -0.389 4.035 5.052 1.00 0.00 C ATOM 1147 O THR A 73 -0.324 5.258 5.193 1.00 0.00 O ATOM 1148 CB THR A 73 0.645 2.721 6.992 1.00 0.00 C ATOM 1149 OG1 THR A 73 1.271 3.843 7.576 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.688 2.049 6.099 1.00 0.00 C ATOM 0 H THR A 73 -1.008 1.062 6.084 1.00 0.00 H new ATOM 0 HA THR A 73 -1.230 3.743 6.965 1.00 0.00 H new ATOM 0 HB THR A 73 0.315 1.996 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.763 3.564 8.376 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.566 1.796 6.693 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.267 1.141 5.668 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.976 2.731 5.299 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.329 3.471 3.835 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.206 4.228 2.581 1.00 0.00 C ATOM 1160 C LEU A 74 -1.532 4.818 2.075 1.00 0.00 C ATOM 1161 O LEU A 74 -1.497 5.844 1.396 1.00 0.00 O ATOM 1162 CB LEU A 74 0.461 3.359 1.494 1.00 0.00 C ATOM 1163 CG LEU A 74 1.945 3.710 1.297 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.764 3.456 2.554 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.575 2.883 0.182 1.00 0.00 C ATOM 0 H LEU A 74 -0.365 2.461 3.694 1.00 0.00 H new ATOM 0 HA LEU A 74 0.429 5.085 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.372 2.307 1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -0.070 3.490 0.551 1.00 0.00 H new ATOM 0 HG LEU A 74 1.960 4.770 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.806 3.718 2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.376 4.066 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.697 2.402 2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.624 3.159 0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.502 1.824 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.050 3.074 -0.754 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.693 4.252 2.432 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.007 4.793 2.040 1.00 0.00 C ATOM 1179 C ASN A 75 -4.184 6.265 2.469 1.00 0.00 C ATOM 1180 O ASN A 75 -4.731 7.071 1.711 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.151 3.937 2.618 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.291 2.545 2.029 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.616 2.140 1.096 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.220 1.773 2.541 1.00 0.00 N ATOM 0 H ASN A 75 -2.751 3.407 3.000 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.048 4.756 0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.003 3.844 3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -6.090 4.470 2.471 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.375 0.840 2.159 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -6.787 2.106 3.321 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.666 6.622 3.654 1.00 0.00 N ATOM 1192 CA LYS A 76 -3.639 7.985 4.217 1.00 0.00 C ATOM 1193 C LYS A 76 -3.010 9.013 3.263 1.00 0.00 C ATOM 1194 O LYS A 76 -3.522 10.126 3.140 1.00 0.00 O ATOM 1195 CB LYS A 76 -2.896 7.932 5.568 1.00 0.00 C ATOM 1196 CG LYS A 76 -2.809 9.270 6.329 1.00 0.00 C ATOM 1197 CD LYS A 76 -4.160 9.917 6.685 1.00 0.00 C ATOM 1198 CE LYS A 76 -5.075 9.049 7.563 1.00 0.00 C ATOM 1199 NZ LYS A 76 -4.534 8.865 8.938 1.00 0.00 N ATOM 0 H LYS A 76 -3.234 5.939 4.276 1.00 0.00 H new ATOM 0 HA LYS A 76 -4.664 8.325 4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.392 7.202 6.207 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -1.884 7.567 5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -2.249 9.109 7.250 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -2.236 9.975 5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -3.972 10.859 7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -4.687 10.158 5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -6.061 9.510 7.622 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -5.206 8.074 7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -5.186 8.273 9.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -3.605 8.401 8.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -4.433 9.792 9.398 1.00 0.00 H new ATOM 1213 N CYS A 77 -1.925 8.638 2.584 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.192 9.482 1.633 1.00 0.00 C ATOM 1215 C CYS A 77 -1.654 9.307 0.171 1.00 0.00 C ATOM 1216 O CYS A 77 -1.489 10.225 -0.636 1.00 0.00 O ATOM 1217 CB CYS A 77 0.309 9.181 1.771 1.00 0.00 C ATOM 1218 SG CYS A 77 0.881 9.570 3.455 1.00 0.00 S ATOM 0 H CYS A 77 -1.517 7.708 2.683 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.401 10.523 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.498 8.131 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.872 9.766 1.044 1.00 0.00 H new ATOM 0 HG CYS A 77 2.150 9.307 3.554 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.241 8.156 -0.182 1.00 0.00 N ATOM 1225 CA ALA A 78 -2.817 7.886 -1.502 1.00 0.00 C ATOM 1226 C ALA A 78 -4.060 8.754 -1.794 1.00 0.00 C ATOM 1227 O ALA A 78 -4.216 9.253 -2.909 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.153 6.390 -1.599 1.00 0.00 C ATOM 0 H ALA A 78 -2.330 7.368 0.460 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.080 8.152 -2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.583 6.176 -2.578 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.244 5.804 -1.466 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.871 6.127 -0.822 1.00 0.00 H new