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 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.014 X(o=-0.014,f=-0.014) 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 X(o=0,f=-0.27) USER MOD Single : A 48 ASN : amide:sc= -0.0899 K(o=-0.09,f=-2) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 68:sc= 0.525 USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.11) 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 8.399 7.583 8.396 1.00 0.00 N ATOM 275 CA ILE A 19 9.229 6.397 8.119 1.00 0.00 C ATOM 276 C ILE A 19 8.368 5.173 7.754 1.00 0.00 C ATOM 277 O ILE A 19 8.786 4.320 6.971 1.00 0.00 O ATOM 278 CB ILE A 19 10.172 6.096 9.314 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.067 7.300 9.708 1.00 0.00 C ATOM 280 CG2 ILE A 19 11.103 4.911 8.990 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.446 8.258 10.738 1.00 0.00 C ATOM 0 HA ILE A 19 9.849 6.619 7.250 1.00 0.00 H new ATOM 0 HB ILE A 19 9.512 5.864 10.150 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.007 6.920 10.108 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.308 7.865 8.807 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.755 4.717 9.841 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.504 4.024 8.783 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.709 5.152 8.116 1.00 0.00 H new ATOM 0 HD11 ILE A 19 11.145 9.067 10.950 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.521 8.673 10.337 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.231 7.714 11.658 1.00 0.00 H new ATOM 293 N GLU A 20 7.129 5.109 8.248 1.00 0.00 N ATOM 294 CA GLU A 20 6.152 4.069 7.911 1.00 0.00 C ATOM 295 C GLU A 20 5.866 3.951 6.401 1.00 0.00 C ATOM 296 O GLU A 20 5.574 2.856 5.927 1.00 0.00 O ATOM 297 CB GLU A 20 4.865 4.280 8.730 1.00 0.00 C ATOM 298 CG GLU A 20 4.095 5.566 8.372 1.00 0.00 C ATOM 299 CD GLU A 20 2.856 5.805 9.268 1.00 0.00 C ATOM 300 OE1 GLU A 20 2.866 5.446 10.471 1.00 0.00 O ATOM 301 OE2 GLU A 20 1.854 6.375 8.773 1.00 0.00 O ATOM 0 H GLU A 20 6.768 5.796 8.910 1.00 0.00 H new ATOM 0 HA GLU A 20 6.594 3.110 8.182 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.208 3.423 8.582 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.121 4.306 9.789 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.767 6.420 8.458 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.777 5.513 7.331 1.00 0.00 H new ATOM 308 N ALA A 21 6.012 5.036 5.624 1.00 0.00 N ATOM 309 CA ALA A 21 5.907 5.011 4.163 1.00 0.00 C ATOM 310 C ALA A 21 7.070 4.238 3.511 1.00 0.00 C ATOM 311 O ALA A 21 6.847 3.342 2.692 1.00 0.00 O ATOM 312 CB ALA A 21 5.836 6.453 3.644 1.00 0.00 C ATOM 0 H ALA A 21 6.208 5.964 6.000 1.00 0.00 H new ATOM 0 HA ALA A 21 4.996 4.479 3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.758 6.445 2.557 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.963 6.949 4.067 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.737 6.991 3.939 1.00 0.00 H new ATOM 318 N LYS A 22 8.311 4.562 3.903 1.00 0.00 N ATOM 319 CA LYS A 22 9.546 3.873 3.493 1.00 0.00 C ATOM 320 C LYS A 22 9.468 2.377 3.817 1.00 0.00 C ATOM 321 O LYS A 22 9.634 1.541 2.927 1.00 0.00 O ATOM 322 CB LYS A 22 10.745 4.574 4.160 1.00 0.00 C ATOM 323 CG LYS A 22 12.106 3.997 3.748 1.00 0.00 C ATOM 324 CD LYS A 22 13.240 4.782 4.430 1.00 0.00 C ATOM 325 CE LYS A 22 14.636 4.293 4.020 1.00 0.00 C ATOM 326 NZ LYS A 22 14.927 2.919 4.509 1.00 0.00 N ATOM 0 H LYS A 22 8.490 5.340 4.538 1.00 0.00 H new ATOM 0 HA LYS A 22 9.676 3.935 2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.719 5.635 3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.642 4.499 5.243 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.163 2.945 4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.218 4.047 2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.144 5.839 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.134 4.697 5.512 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.719 4.313 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.387 4.980 4.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.881 2.637 4.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.875 2.902 5.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.229 2.256 4.117 1.00 0.00 H new ATOM 340 N GLU A 23 9.155 2.044 5.070 1.00 0.00 N ATOM 341 CA GLU A 23 8.975 0.658 5.521 1.00 0.00 C ATOM 342 C GLU A 23 7.846 -0.080 4.788 1.00 0.00 C ATOM 343 O GLU A 23 8.031 -1.246 4.450 1.00 0.00 O ATOM 344 CB GLU A 23 8.738 0.592 7.037 1.00 0.00 C ATOM 345 CG GLU A 23 10.033 0.801 7.833 1.00 0.00 C ATOM 346 CD GLU A 23 9.821 0.463 9.322 1.00 0.00 C ATOM 347 OE1 GLU A 23 9.800 -0.741 9.676 1.00 0.00 O ATOM 348 OE2 GLU A 23 9.677 1.394 10.152 1.00 0.00 O ATOM 0 H GLU A 23 9.017 2.733 5.809 1.00 0.00 H new ATOM 0 HA GLU A 23 9.906 0.148 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.010 1.352 7.323 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.307 -0.375 7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.823 0.173 7.422 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.363 1.835 7.734 1.00 0.00 H new ATOM 355 N ALA A 24 6.699 0.553 4.510 1.00 0.00 N ATOM 356 CA ALA A 24 5.620 -0.060 3.728 1.00 0.00 C ATOM 357 C ALA A 24 6.092 -0.485 2.328 1.00 0.00 C ATOM 358 O ALA A 24 5.975 -1.661 1.974 1.00 0.00 O ATOM 359 CB ALA A 24 4.414 0.885 3.673 1.00 0.00 C ATOM 0 H ALA A 24 6.494 1.503 4.821 1.00 0.00 H new ATOM 0 HA ALA A 24 5.310 -0.977 4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.616 0.424 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.058 1.080 4.685 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.709 1.824 3.204 1.00 0.00 H new ATOM 365 N CYS A 25 6.657 0.443 1.548 1.00 0.00 N ATOM 366 CA CYS A 25 7.199 0.152 0.220 1.00 0.00 C ATOM 367 C CYS A 25 8.261 -0.960 0.255 1.00 0.00 C ATOM 368 O CYS A 25 8.150 -1.928 -0.497 1.00 0.00 O ATOM 369 CB CYS A 25 7.752 1.441 -0.404 1.00 0.00 C ATOM 370 SG CYS A 25 6.382 2.565 -0.812 1.00 0.00 S ATOM 0 H CYS A 25 6.751 1.421 1.823 1.00 0.00 H new ATOM 0 HA CYS A 25 6.388 -0.224 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.438 1.926 0.290 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.321 1.205 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 25 6.857 3.655 -1.338 1.00 0.00 H new ATOM 376 N ASP A 26 9.266 -0.857 1.132 1.00 0.00 N ATOM 377 CA ASP A 26 10.337 -1.858 1.268 1.00 0.00 C ATOM 378 C ASP A 26 9.814 -3.244 1.693 1.00 0.00 C ATOM 379 O ASP A 26 10.249 -4.263 1.147 1.00 0.00 O ATOM 380 CB ASP A 26 11.402 -1.377 2.273 1.00 0.00 C ATOM 381 CG ASP A 26 12.288 -0.216 1.776 1.00 0.00 C ATOM 382 OD1 ASP A 26 12.445 -0.028 0.546 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.894 0.478 2.630 1.00 0.00 O ATOM 0 H ASP A 26 9.362 -0.070 1.774 1.00 0.00 H new ATOM 0 HA ASP A 26 10.782 -1.968 0.279 1.00 0.00 H new ATOM 0 HB2 ASP A 26 10.901 -1.066 3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.044 -2.220 2.531 1.00 0.00 H new ATOM 388 N TRP A 27 8.874 -3.304 2.643 1.00 0.00 N ATOM 389 CA TRP A 27 8.311 -4.561 3.148 1.00 0.00 C ATOM 390 C TRP A 27 7.591 -5.365 2.058 1.00 0.00 C ATOM 391 O TRP A 27 7.779 -6.577 1.983 1.00 0.00 O ATOM 392 CB TRP A 27 7.378 -4.303 4.339 1.00 0.00 C ATOM 393 CG TRP A 27 6.887 -5.557 4.995 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.501 -6.184 6.025 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.759 -6.408 4.619 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.846 -7.369 6.299 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.797 -7.579 5.430 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.735 -6.337 3.648 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.899 -8.639 5.258 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.813 -7.388 3.477 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.901 -8.543 4.274 1.00 0.00 C ATOM 0 H TRP A 27 8.479 -2.474 3.086 1.00 0.00 H new ATOM 0 HA TRP A 27 9.151 -5.168 3.486 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.903 -3.698 5.078 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.522 -3.720 4.000 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.369 -5.815 6.551 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.106 -8.008 7.050 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.658 -5.459 3.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.973 -9.522 5.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.036 -7.306 2.731 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.203 -9.354 4.130 1.00 0.00 H new ATOM 412 N LEU A 28 6.820 -4.715 1.174 1.00 0.00 N ATOM 413 CA LEU A 28 6.164 -5.390 0.045 1.00 0.00 C ATOM 414 C LEU A 28 7.169 -6.118 -0.868 1.00 0.00 C ATOM 415 O LEU A 28 6.894 -7.233 -1.320 1.00 0.00 O ATOM 416 CB LEU A 28 5.323 -4.383 -0.770 1.00 0.00 C ATOM 417 CG LEU A 28 3.827 -4.243 -0.425 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.109 -5.590 -0.340 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.584 -3.456 0.858 1.00 0.00 C ATOM 0 H LEU A 28 6.635 -3.713 1.221 1.00 0.00 H new ATOM 0 HA LEU A 28 5.505 -6.150 0.464 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.783 -3.401 -0.664 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.399 -4.659 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 28 3.405 -3.680 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.059 -5.428 -0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.182 -6.103 -1.299 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.573 -6.201 0.434 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.513 -3.391 1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.071 -3.961 1.692 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.995 -2.452 0.752 1.00 0.00 H new ATOM 431 N ARG A 29 8.350 -5.526 -1.109 1.00 0.00 N ATOM 432 CA ARG A 29 9.445 -6.166 -1.864 1.00 0.00 C ATOM 433 C ARG A 29 9.999 -7.383 -1.116 1.00 0.00 C ATOM 434 O ARG A 29 10.103 -8.463 -1.698 1.00 0.00 O ATOM 435 CB ARG A 29 10.574 -5.173 -2.206 1.00 0.00 C ATOM 436 CG ARG A 29 10.066 -3.817 -2.720 1.00 0.00 C ATOM 437 CD ARG A 29 11.175 -2.967 -3.354 1.00 0.00 C ATOM 438 NE ARG A 29 11.509 -3.423 -4.719 1.00 0.00 N ATOM 439 CZ ARG A 29 10.869 -3.137 -5.841 1.00 0.00 C ATOM 440 NH1 ARG A 29 9.803 -2.388 -5.862 1.00 0.00 N ATOM 441 NH2 ARG A 29 11.286 -3.613 -6.979 1.00 0.00 N ATOM 0 H ARG A 29 8.575 -4.585 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 29 9.019 -6.509 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.184 -5.010 -1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.222 -5.619 -2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.278 -3.984 -3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.619 -3.265 -1.893 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.859 -1.924 -3.387 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.067 -3.010 -2.729 1.00 0.00 H new ATOM 0 HE ARG A 29 12.326 -4.027 -4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.435 -2.000 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.337 -2.189 -6.747 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.112 -4.211 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.787 -3.388 -7.840 1.00 0.00 H new ATOM 455 N ALA A 30 10.300 -7.230 0.177 1.00 0.00 N ATOM 456 CA ALA A 30 10.788 -8.304 1.051 1.00 0.00 C ATOM 457 C ALA A 30 9.801 -9.490 1.179 1.00 0.00 C ATOM 458 O ALA A 30 10.222 -10.648 1.217 1.00 0.00 O ATOM 459 CB ALA A 30 11.121 -7.702 2.422 1.00 0.00 C ATOM 0 H ALA A 30 10.209 -6.335 0.658 1.00 0.00 H new ATOM 0 HA ALA A 30 11.683 -8.730 0.598 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.485 -8.487 3.085 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.890 -6.938 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.225 -7.253 2.850 1.00 0.00 H new ATOM 465 N ALA A 31 8.492 -9.214 1.193 1.00 0.00 N ATOM 466 CA ALA A 31 7.406 -10.198 1.175 1.00 0.00 C ATOM 467 C ALA A 31 7.243 -10.943 -0.171 1.00 0.00 C ATOM 468 O ALA A 31 6.458 -11.890 -0.260 1.00 0.00 O ATOM 469 CB ALA A 31 6.111 -9.469 1.555 1.00 0.00 C ATOM 0 H ALA A 31 8.146 -8.255 1.218 1.00 0.00 H new ATOM 0 HA ALA A 31 7.651 -10.981 1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.281 -10.176 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.215 -9.037 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.915 -8.675 0.834 1.00 0.00 H new ATOM 475 N GLY A 32 7.969 -10.535 -1.221 1.00 0.00 N ATOM 476 CA GLY A 32 7.927 -11.141 -2.556 1.00 0.00 C ATOM 477 C GLY A 32 6.838 -10.581 -3.481 1.00 0.00 C ATOM 478 O GLY A 32 6.571 -11.177 -4.526 1.00 0.00 O ATOM 0 H GLY A 32 8.620 -9.752 -1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.897 -11.002 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.776 -12.215 -2.448 1.00 0.00 H new ATOM 482 N PHE A 33 6.216 -9.449 -3.125 1.00 0.00 N ATOM 483 CA PHE A 33 5.138 -8.797 -3.883 1.00 0.00 C ATOM 484 C PHE A 33 5.445 -7.309 -4.198 1.00 0.00 C ATOM 485 O PHE A 33 4.673 -6.420 -3.823 1.00 0.00 O ATOM 486 CB PHE A 33 3.805 -8.970 -3.129 1.00 0.00 C ATOM 487 CG PHE A 33 3.428 -10.381 -2.698 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.395 -11.435 -3.633 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.068 -10.631 -1.359 1.00 0.00 C ATOM 490 CE1 PHE A 33 3.025 -12.732 -3.227 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.685 -11.924 -0.956 1.00 0.00 C ATOM 492 CZ PHE A 33 2.669 -12.976 -1.889 1.00 0.00 C ATOM 0 H PHE A 33 6.457 -8.944 -2.272 1.00 0.00 H new ATOM 0 HA PHE A 33 5.058 -9.285 -4.854 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.836 -8.342 -2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 33 3.006 -8.585 -3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.654 -11.248 -4.665 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.086 -9.827 -0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.015 -13.540 -3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.403 -12.108 0.070 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.384 -13.970 -1.578 1.00 0.00 H new ATOM 502 N PRO A 34 6.542 -6.996 -4.925 1.00 0.00 N ATOM 503 CA PRO A 34 6.913 -5.617 -5.270 1.00 0.00 C ATOM 504 C PRO A 34 5.912 -4.931 -6.220 1.00 0.00 C ATOM 505 O PRO A 34 5.863 -3.701 -6.277 1.00 0.00 O ATOM 506 CB PRO A 34 8.306 -5.719 -5.902 1.00 0.00 C ATOM 507 CG PRO A 34 8.325 -7.122 -6.504 1.00 0.00 C ATOM 508 CD PRO A 34 7.503 -7.930 -5.504 1.00 0.00 C ATOM 0 HA PRO A 34 6.906 -4.989 -4.379 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.458 -4.954 -6.663 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.094 -5.591 -5.159 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.883 -7.141 -7.500 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.340 -7.508 -6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.994 -8.758 -5.997 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.141 -8.361 -4.733 1.00 0.00 H new ATOM 516 N GLN A 35 5.071 -5.706 -6.920 1.00 0.00 N ATOM 517 CA GLN A 35 3.958 -5.206 -7.733 1.00 0.00 C ATOM 518 C GLN A 35 3.013 -4.309 -6.920 1.00 0.00 C ATOM 519 O GLN A 35 2.655 -3.228 -7.387 1.00 0.00 O ATOM 520 CB GLN A 35 3.206 -6.398 -8.351 1.00 0.00 C ATOM 521 CG GLN A 35 2.076 -5.957 -9.297 1.00 0.00 C ATOM 522 CD GLN A 35 1.358 -7.152 -9.920 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.676 -7.607 -11.011 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.368 -7.714 -9.255 1.00 0.00 N ATOM 0 H GLN A 35 5.150 -6.723 -6.935 1.00 0.00 H new ATOM 0 HA GLN A 35 4.362 -4.584 -8.532 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.911 -7.023 -8.899 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.788 -7.013 -7.554 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.358 -5.348 -8.747 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.488 -5.328 -10.087 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.091 -7.346 -8.345 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.121 -8.517 -9.651 1.00 0.00 H new ATOM 533 N TYR A 36 2.636 -4.718 -5.700 1.00 0.00 N ATOM 534 CA TYR A 36 1.778 -3.909 -4.828 1.00 0.00 C ATOM 535 C TYR A 36 2.433 -2.573 -4.457 1.00 0.00 C ATOM 536 O TYR A 36 1.773 -1.545 -4.566 1.00 0.00 O ATOM 537 CB TYR A 36 1.357 -4.688 -3.572 1.00 0.00 C ATOM 538 CG TYR A 36 0.393 -5.843 -3.806 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.782 -5.659 -4.565 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.647 -7.096 -3.214 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.674 -6.730 -4.763 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.242 -8.171 -3.410 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.405 -7.993 -4.192 1.00 0.00 C ATOM 544 OH TYR A 36 -2.273 -9.021 -4.394 1.00 0.00 O ATOM 0 H TYR A 36 2.915 -5.611 -5.294 1.00 0.00 H new ATOM 0 HA TYR A 36 0.876 -3.680 -5.396 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.254 -5.079 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.897 -3.991 -2.871 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.998 -4.693 -4.996 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.529 -7.233 -2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.567 -6.585 -5.353 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.034 -9.132 -2.962 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.944 -9.822 -3.936 1.00 0.00 H new ATOM 554 N ALA A 37 3.725 -2.546 -4.100 1.00 0.00 N ATOM 555 CA ALA A 37 4.453 -1.299 -3.830 1.00 0.00 C ATOM 556 C ALA A 37 4.438 -0.330 -5.028 1.00 0.00 C ATOM 557 O ALA A 37 4.201 0.867 -4.859 1.00 0.00 O ATOM 558 CB ALA A 37 5.893 -1.622 -3.412 1.00 0.00 C ATOM 0 H ALA A 37 4.293 -3.386 -3.991 1.00 0.00 H new ATOM 0 HA ALA A 37 3.940 -0.789 -3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.431 -0.695 -3.212 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.881 -2.236 -2.511 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.392 -2.165 -4.215 1.00 0.00 H new ATOM 564 N GLN A 38 4.643 -0.843 -6.248 1.00 0.00 N ATOM 565 CA GLN A 38 4.590 -0.056 -7.490 1.00 0.00 C ATOM 566 C GLN A 38 3.224 0.601 -7.764 1.00 0.00 C ATOM 567 O GLN A 38 3.172 1.610 -8.471 1.00 0.00 O ATOM 568 CB GLN A 38 5.027 -0.938 -8.674 1.00 0.00 C ATOM 569 CG GLN A 38 6.550 -1.145 -8.733 1.00 0.00 C ATOM 570 CD GLN A 38 7.277 0.096 -9.253 1.00 0.00 C ATOM 571 OE1 GLN A 38 7.340 0.359 -10.448 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.848 0.914 -8.393 1.00 0.00 N ATOM 0 H GLN A 38 4.853 -1.829 -6.404 1.00 0.00 H new ATOM 0 HA GLN A 38 5.283 0.776 -7.365 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.536 -1.908 -8.599 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.691 -0.481 -9.605 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.921 -1.392 -7.738 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.776 -1.994 -9.378 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.807 0.713 -7.394 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.331 1.748 -8.726 1.00 0.00 H new ATOM 581 N LEU A 39 2.124 0.114 -7.169 1.00 0.00 N ATOM 582 CA LEU A 39 0.811 0.769 -7.262 1.00 0.00 C ATOM 583 C LEU A 39 0.742 2.117 -6.520 1.00 0.00 C ATOM 584 O LEU A 39 -0.192 2.880 -6.763 1.00 0.00 O ATOM 585 CB LEU A 39 -0.314 -0.161 -6.766 1.00 0.00 C ATOM 586 CG LEU A 39 -0.419 -1.537 -7.451 1.00 0.00 C ATOM 587 CD1 LEU A 39 -1.692 -2.244 -6.989 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.432 -1.473 -8.980 1.00 0.00 C ATOM 0 H LEU A 39 2.120 -0.741 -6.613 1.00 0.00 H new ATOM 0 HA LEU A 39 0.666 0.981 -8.321 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.178 -0.322 -5.697 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.265 0.356 -6.892 1.00 0.00 H new ATOM 0 HG LEU A 39 0.477 -2.084 -7.159 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.764 -3.217 -7.475 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.661 -2.379 -5.908 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.560 -1.641 -7.254 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.508 -2.482 -9.386 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.286 -0.883 -9.312 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.489 -1.008 -9.333 1.00 0.00 H new ATOM 600 N TYR A 40 1.687 2.435 -5.625 1.00 0.00 N ATOM 601 CA TYR A 40 1.694 3.699 -4.873 1.00 0.00 C ATOM 602 C TYR A 40 1.919 4.898 -5.805 1.00 0.00 C ATOM 603 O TYR A 40 1.085 5.800 -5.884 1.00 0.00 O ATOM 604 CB TYR A 40 2.756 3.653 -3.760 1.00 0.00 C ATOM 605 CG TYR A 40 2.804 4.892 -2.881 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.636 5.362 -2.245 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.026 5.567 -2.687 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.682 6.514 -1.437 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.079 6.711 -1.870 1.00 0.00 C ATOM 610 CZ TYR A 40 2.908 7.192 -1.247 1.00 0.00 C ATOM 611 OH TYR A 40 2.970 8.304 -0.462 1.00 0.00 O ATOM 0 H TYR A 40 2.471 1.822 -5.401 1.00 0.00 H new ATOM 0 HA TYR A 40 0.716 3.826 -4.408 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.566 2.784 -3.130 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.735 3.509 -4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.702 4.836 -2.378 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.924 5.205 -3.167 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.783 6.879 -0.963 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.018 7.222 -1.719 1.00 0.00 H new ATOM 0 HH TYR A 40 3.890 8.640 -0.443 1.00 0.00 H new ATOM 621 N GLU A 41 3.025 4.885 -6.554 1.00 0.00 N ATOM 622 CA GLU A 41 3.362 5.916 -7.547 1.00 0.00 C ATOM 623 C GLU A 41 2.406 5.918 -8.756 1.00 0.00 C ATOM 624 O GLU A 41 2.229 6.950 -9.406 1.00 0.00 O ATOM 625 CB GLU A 41 4.812 5.729 -8.025 1.00 0.00 C ATOM 626 CG GLU A 41 5.833 5.915 -6.892 1.00 0.00 C ATOM 627 CD GLU A 41 7.275 5.833 -7.426 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.829 4.710 -7.524 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.871 6.891 -7.746 1.00 0.00 O ATOM 0 H GLU A 41 3.725 4.146 -6.488 1.00 0.00 H new ATOM 0 HA GLU A 41 3.252 6.882 -7.053 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.925 4.732 -8.452 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.024 6.443 -8.821 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.675 6.880 -6.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.680 5.150 -6.131 1.00 0.00 H new ATOM 636 N ASP A 42 1.755 4.784 -9.043 1.00 0.00 N ATOM 637 CA ASP A 42 0.720 4.647 -10.080 1.00 0.00 C ATOM 638 C ASP A 42 -0.694 5.072 -9.610 1.00 0.00 C ATOM 639 O ASP A 42 -1.632 5.094 -10.409 1.00 0.00 O ATOM 640 CB ASP A 42 0.728 3.195 -10.585 1.00 0.00 C ATOM 641 CG ASP A 42 0.044 3.034 -11.956 1.00 0.00 C ATOM 642 OD1 ASP A 42 0.434 3.740 -12.917 1.00 0.00 O ATOM 643 OD2 ASP A 42 -0.844 2.160 -12.092 1.00 0.00 O ATOM 0 H ASP A 42 1.937 3.911 -8.548 1.00 0.00 H new ATOM 0 HA ASP A 42 0.963 5.335 -10.890 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.758 2.846 -10.655 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.225 2.559 -9.856 1.00 0.00 H new ATOM 648 N SER A 43 -0.856 5.428 -8.327 1.00 0.00 N ATOM 649 CA SER A 43 -2.110 5.860 -7.675 1.00 0.00 C ATOM 650 C SER A 43 -3.230 4.796 -7.664 1.00 0.00 C ATOM 651 O SER A 43 -4.410 5.125 -7.806 1.00 0.00 O ATOM 652 CB SER A 43 -2.597 7.208 -8.241 1.00 0.00 C ATOM 653 OG SER A 43 -1.583 8.207 -8.196 1.00 0.00 O ATOM 0 H SER A 43 -0.072 5.423 -7.675 1.00 0.00 H new ATOM 0 HA SER A 43 -1.857 5.999 -6.624 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.924 7.071 -9.272 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.464 7.547 -7.674 1.00 0.00 H new ATOM 0 HG SER A 43 -1.932 9.045 -8.565 1.00 0.00 H new ATOM 659 N GLN A 44 -2.878 3.516 -7.478 1.00 0.00 N ATOM 660 CA GLN A 44 -3.800 2.362 -7.465 1.00 0.00 C ATOM 661 C GLN A 44 -3.753 1.523 -6.166 1.00 0.00 C ATOM 662 O GLN A 44 -4.161 0.364 -6.163 1.00 0.00 O ATOM 663 CB GLN A 44 -3.611 1.492 -8.725 1.00 0.00 C ATOM 664 CG GLN A 44 -3.816 2.268 -10.037 1.00 0.00 C ATOM 665 CD GLN A 44 -4.036 1.369 -11.258 1.00 0.00 C ATOM 666 OE1 GLN A 44 -3.773 0.171 -11.273 1.00 0.00 O ATOM 667 NE2 GLN A 44 -4.580 1.909 -12.332 1.00 0.00 N ATOM 0 H GLN A 44 -1.907 3.241 -7.326 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.805 2.783 -7.483 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.608 1.065 -8.716 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.312 0.658 -8.691 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.674 2.931 -9.926 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.946 2.900 -10.215 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.808 2.903 -12.343 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.773 1.332 -13.151 1.00 0.00 H new ATOM 676 N PHE A 45 -3.278 2.078 -5.044 1.00 0.00 N ATOM 677 CA PHE A 45 -3.436 1.472 -3.707 1.00 0.00 C ATOM 678 C PHE A 45 -4.906 1.197 -3.297 1.00 0.00 C ATOM 679 O PHE A 45 -5.191 0.079 -2.853 1.00 0.00 O ATOM 680 CB PHE A 45 -2.704 2.307 -2.636 1.00 0.00 C ATOM 681 CG PHE A 45 -1.366 1.729 -2.206 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.405 1.394 -3.173 1.00 0.00 C ATOM 683 CD2 PHE A 45 -1.074 1.522 -0.843 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.831 0.849 -2.789 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.168 0.977 -0.464 1.00 0.00 C ATOM 686 CZ PHE A 45 1.120 0.637 -1.434 1.00 0.00 C ATOM 0 H PHE A 45 -2.771 2.963 -5.033 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.971 0.489 -3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.545 3.314 -3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.346 2.398 -1.760 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.618 1.557 -4.219 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.803 1.781 -0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.562 0.592 -3.541 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.388 0.820 0.582 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.069 0.215 -1.140 1.00 0.00 H new ATOM 696 N PRO A 46 -5.851 2.161 -3.392 1.00 0.00 N ATOM 697 CA PRO A 46 -7.248 1.959 -2.987 1.00 0.00 C ATOM 698 C PRO A 46 -8.053 1.156 -4.033 1.00 0.00 C ATOM 699 O PRO A 46 -8.820 1.715 -4.822 1.00 0.00 O ATOM 700 CB PRO A 46 -7.794 3.373 -2.736 1.00 0.00 C ATOM 701 CG PRO A 46 -7.009 4.234 -3.720 1.00 0.00 C ATOM 702 CD PRO A 46 -5.638 3.562 -3.749 1.00 0.00 C ATOM 0 HA PRO A 46 -7.333 1.347 -2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.867 3.428 -2.921 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.631 3.690 -1.706 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.474 4.245 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.944 5.270 -3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.187 3.645 -4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.957 4.042 -3.046 1.00 0.00 H new ATOM 710 N ILE A 47 -7.891 -0.174 -4.031 1.00 0.00 N ATOM 711 CA ILE A 47 -8.560 -1.134 -4.938 1.00 0.00 C ATOM 712 C ILE A 47 -9.216 -2.301 -4.169 1.00 0.00 C ATOM 713 O ILE A 47 -9.010 -3.475 -4.478 1.00 0.00 O ATOM 714 CB ILE A 47 -7.611 -1.606 -6.070 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.299 -2.230 -5.537 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.338 -0.439 -7.037 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.505 -2.987 -6.608 1.00 0.00 C ATOM 0 H ILE A 47 -7.265 -0.636 -3.372 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.379 -0.606 -5.426 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.113 -2.407 -6.613 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.673 -1.441 -5.121 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.536 -2.912 -4.721 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.671 -0.773 -7.832 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.278 -0.099 -7.472 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.872 0.383 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.598 -3.398 -6.166 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.114 -3.798 -7.007 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.238 -2.303 -7.414 1.00 0.00 H new ATOM 729 N ASN A 48 -10.018 -1.964 -3.152 1.00 0.00 N ATOM 730 CA ASN A 48 -10.648 -2.889 -2.198 1.00 0.00 C ATOM 731 C ASN A 48 -9.633 -3.857 -1.546 1.00 0.00 C ATOM 732 O ASN A 48 -9.563 -5.046 -1.866 1.00 0.00 O ATOM 733 CB ASN A 48 -11.856 -3.581 -2.868 1.00 0.00 C ATOM 734 CG ASN A 48 -12.669 -4.450 -1.919 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.416 -4.546 -0.725 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.685 -5.112 -2.420 1.00 0.00 N ATOM 0 H ASN A 48 -10.258 -0.991 -2.961 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.035 -2.320 -1.353 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -12.507 -2.820 -3.297 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.499 -4.196 -3.694 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.258 -5.701 -1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.902 -5.037 -3.414 1.00 0.00 H new ATOM 743 N ILE A 49 -8.850 -3.335 -0.593 1.00 0.00 N ATOM 744 CA ILE A 49 -7.832 -4.098 0.155 1.00 0.00 C ATOM 745 C ILE A 49 -8.460 -5.301 0.893 1.00 0.00 C ATOM 746 O ILE A 49 -7.836 -6.357 1.006 1.00 0.00 O ATOM 747 CB ILE A 49 -7.039 -3.170 1.110 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.299 -2.059 0.321 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.008 -3.969 1.938 1.00 0.00 C ATOM 750 CD1 ILE A 49 -5.886 -0.860 1.187 1.00 0.00 C ATOM 0 H ILE A 49 -8.904 -2.356 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.120 -4.509 -0.560 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.763 -2.713 1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.409 -2.485 -0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.942 -1.709 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.467 -3.291 2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.525 -4.721 2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.304 -4.460 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.374 -0.123 0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.774 -0.408 1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.217 -1.196 1.979 1.00 0.00 H new ATOM 762 N VAL A 50 -9.719 -5.179 1.336 1.00 0.00 N ATOM 763 CA VAL A 50 -10.479 -6.242 2.024 1.00 0.00 C ATOM 764 C VAL A 50 -10.653 -7.495 1.147 1.00 0.00 C ATOM 765 O VAL A 50 -10.591 -8.614 1.657 1.00 0.00 O ATOM 766 CB VAL A 50 -11.838 -5.726 2.547 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.512 -6.753 3.470 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.675 -4.432 3.361 1.00 0.00 C ATOM 0 H VAL A 50 -10.254 -4.318 1.225 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.886 -6.539 2.889 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.449 -5.546 1.663 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.466 -6.357 3.820 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.683 -7.679 2.921 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.866 -6.952 4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.651 -4.098 3.713 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.026 -4.619 4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.232 -3.660 2.732 1.00 0.00 H new ATOM 969 N LEU A 63 1.283 -13.855 6.659 1.00 0.00 N ATOM 970 CA LEU A 63 1.832 -12.814 5.776 1.00 0.00 C ATOM 971 C LEU A 63 0.762 -11.792 5.334 1.00 0.00 C ATOM 972 O LEU A 63 1.082 -10.660 4.970 1.00 0.00 O ATOM 973 CB LEU A 63 2.470 -13.519 4.556 1.00 0.00 C ATOM 974 CG LEU A 63 3.379 -12.649 3.665 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.645 -12.202 4.398 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.812 -13.446 2.433 1.00 0.00 C ATOM 0 HA LEU A 63 2.581 -12.239 6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.053 -14.366 4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.669 -13.924 3.937 1.00 0.00 H new ATOM 0 HG LEU A 63 2.800 -11.769 3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.255 -11.592 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.370 -11.617 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.214 -13.078 4.710 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.454 -12.827 1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.360 -14.334 2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.931 -13.746 1.865 1.00 0.00 H new ATOM 988 N VAL A 64 -0.519 -12.172 5.377 1.00 0.00 N ATOM 989 CA VAL A 64 -1.656 -11.349 4.927 1.00 0.00 C ATOM 990 C VAL A 64 -2.037 -10.252 5.940 1.00 0.00 C ATOM 991 O VAL A 64 -2.512 -9.184 5.552 1.00 0.00 O ATOM 992 CB VAL A 64 -2.855 -12.255 4.584 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.064 -11.461 4.104 1.00 0.00 C ATOM 994 CG2 VAL A 64 -2.502 -13.230 3.453 1.00 0.00 C ATOM 0 H VAL A 64 -0.806 -13.083 5.734 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.347 -10.820 4.025 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.094 -12.782 5.508 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.881 -12.145 3.875 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.378 -10.769 4.885 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -3.799 -10.900 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.365 -13.857 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.223 -12.668 2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.667 -13.858 3.762 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.768 -10.461 7.231 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.889 -9.432 8.279 1.00 0.00 C ATOM 1006 C GLU A 65 -1.029 -8.179 7.984 1.00 0.00 C ATOM 1007 O GLU A 65 -1.601 -7.095 7.809 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.588 -10.045 9.663 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.761 -10.856 10.232 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.746 -9.975 11.028 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -4.351 -9.040 10.449 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -3.918 -10.216 12.249 1.00 0.00 O ATOM 0 H GLU A 65 -1.454 -11.363 7.588 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.920 -9.078 8.285 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.713 -10.690 9.585 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.335 -9.246 10.360 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.292 -11.346 9.416 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.376 -11.644 10.879 1.00 0.00 H new ATOM 1019 N PRO A 66 0.316 -8.270 7.867 1.00 0.00 N ATOM 1020 CA PRO A 66 1.149 -7.121 7.513 1.00 0.00 C ATOM 1021 C PRO A 66 0.910 -6.598 6.085 1.00 0.00 C ATOM 1022 O PRO A 66 1.039 -5.391 5.883 1.00 0.00 O ATOM 1023 CB PRO A 66 2.599 -7.554 7.746 1.00 0.00 C ATOM 1024 CG PRO A 66 2.544 -9.075 7.624 1.00 0.00 C ATOM 1025 CD PRO A 66 1.158 -9.421 8.153 1.00 0.00 C ATOM 0 HA PRO A 66 0.888 -6.267 8.138 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.271 -7.117 7.008 1.00 0.00 H new ATOM 0 HB3 PRO A 66 2.957 -7.243 8.727 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.673 -9.400 6.592 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.329 -9.554 8.210 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.769 -10.317 7.670 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.189 -9.624 9.223 1.00 0.00 H new ATOM 1033 N LEU A 67 0.487 -7.434 5.124 1.00 0.00 N ATOM 1034 CA LEU A 67 0.036 -6.982 3.796 1.00 0.00 C ATOM 1035 C LEU A 67 -1.074 -5.926 3.920 1.00 0.00 C ATOM 1036 O LEU A 67 -0.938 -4.824 3.386 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.412 -8.191 2.948 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.021 -7.846 1.571 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.012 -7.174 0.644 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.532 -9.117 0.891 1.00 0.00 C ATOM 0 H LEU A 67 0.448 -8.446 5.245 1.00 0.00 H new ATOM 0 HA LEU A 67 0.872 -6.505 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.448 -8.843 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.146 -8.761 3.518 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.839 -7.149 1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.488 -6.951 -0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.340 -6.248 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.834 -7.842 0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.960 -8.864 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.705 -9.813 0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.296 -9.581 1.514 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.147 -6.236 4.658 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.216 -5.279 4.944 1.00 0.00 C ATOM 1054 C CYS A 68 -2.686 -4.011 5.632 1.00 0.00 C ATOM 1055 O CYS A 68 -2.995 -2.906 5.184 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.300 -5.961 5.785 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.672 -4.792 6.047 1.00 0.00 S ATOM 0 H CYS A 68 -2.296 -7.156 5.072 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.651 -4.955 3.998 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.660 -6.857 5.280 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.889 -6.279 6.743 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.598 -5.363 6.758 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.880 -4.154 6.698 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.304 -3.017 7.442 1.00 0.00 C ATOM 1065 C ARG A 69 -0.523 -2.063 6.536 1.00 0.00 C ATOM 1066 O ARG A 69 -0.884 -0.891 6.462 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.437 -3.487 8.621 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.269 -4.090 9.768 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.393 -4.499 10.961 1.00 0.00 C ATOM 1070 NE ARG A 69 0.279 -3.334 11.578 1.00 0.00 N ATOM 1071 CZ ARG A 69 1.360 -3.331 12.337 1.00 0.00 C ATOM 1072 NH1 ARG A 69 1.940 -4.432 12.722 1.00 0.00 N ATOM 1073 NH2 ARG A 69 1.888 -2.206 12.723 1.00 0.00 N ATOM 0 H ARG A 69 -1.608 -5.064 7.070 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.148 -2.459 7.848 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.278 -4.230 8.267 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.140 -2.644 9.001 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.013 -3.364 10.097 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.813 -4.961 9.402 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.008 -5.001 11.708 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.357 -5.218 10.631 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.143 -2.424 11.395 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.560 -5.335 12.437 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.774 -4.391 13.308 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.467 -1.321 12.439 1.00 0.00 H new ATOM 0 HH22 ARG A 69 2.723 -2.209 13.309 1.00 0.00 H new ATOM 1087 N ARG A 70 0.510 -2.540 5.830 1.00 0.00 N ATOM 1088 CA ARG A 70 1.367 -1.704 4.961 1.00 0.00 C ATOM 1089 C ARG A 70 0.581 -0.990 3.854 1.00 0.00 C ATOM 1090 O ARG A 70 0.857 0.177 3.572 1.00 0.00 O ATOM 1091 CB ARG A 70 2.515 -2.534 4.357 1.00 0.00 C ATOM 1092 CG ARG A 70 3.529 -3.123 5.356 1.00 0.00 C ATOM 1093 CD ARG A 70 3.998 -2.146 6.447 1.00 0.00 C ATOM 1094 NE ARG A 70 5.264 -2.587 7.069 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.439 -3.508 7.999 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.454 -4.217 8.475 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.627 -3.734 8.483 1.00 0.00 N ATOM 0 H ARG A 70 0.781 -3.523 5.842 1.00 0.00 H new ATOM 0 HA ARG A 70 1.788 -0.928 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.081 -3.355 3.786 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.057 -1.906 3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.082 -3.994 5.835 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.400 -3.475 4.804 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.131 -1.154 6.014 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.227 -2.059 7.213 1.00 0.00 H new ATOM 0 HE ARG A 70 6.109 -2.121 6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.506 -4.070 8.129 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.632 -4.919 9.193 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.426 -3.199 8.144 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.758 -4.446 9.201 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.419 -1.651 3.266 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.352 -1.029 2.318 1.00 0.00 C ATOM 1113 C LEU A 71 -2.194 0.071 2.992 1.00 0.00 C ATOM 1114 O LEU A 71 -2.206 1.205 2.514 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.194 -2.112 1.612 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.560 -2.671 0.318 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -0.087 -3.068 0.436 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -2.335 -3.906 -0.150 1.00 0.00 C ATOM 0 H LEU A 71 -0.607 -2.639 3.434 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.784 -0.518 1.541 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.360 -2.936 2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.172 -1.695 1.372 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.614 -1.847 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.265 -3.448 -0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 71 0.503 -2.197 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 71 0.021 -3.843 1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.883 -4.295 -1.062 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.303 -4.671 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.372 -3.632 -0.347 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.846 -0.224 4.119 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.644 0.730 4.901 1.00 0.00 C ATOM 1132 C ASN A 72 -2.853 1.978 5.356 1.00 0.00 C ATOM 1133 O ASN A 72 -3.386 3.088 5.325 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.265 -0.016 6.094 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.134 0.896 6.947 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.223 1.293 6.561 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -4.681 1.264 8.125 1.00 0.00 N ATOM 0 H ASN A 72 -2.835 -1.159 4.526 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.428 1.124 4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.864 -0.850 5.728 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.471 -0.440 6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.239 1.881 8.716 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -3.772 0.933 8.448 1.00 0.00 H new ATOM 1144 N THR A 73 -1.582 1.818 5.736 1.00 0.00 N ATOM 1145 CA THR A 73 -0.658 2.905 6.112 1.00 0.00 C ATOM 1146 C THR A 73 -0.606 4.004 5.047 1.00 0.00 C ATOM 1147 O THR A 73 -0.904 5.166 5.330 1.00 0.00 O ATOM 1148 CB THR A 73 0.753 2.346 6.369 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.721 1.418 7.432 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.754 3.416 6.790 1.00 0.00 C ATOM 0 H THR A 73 -1.148 0.897 5.794 1.00 0.00 H new ATOM 0 HA THR A 73 -1.038 3.353 7.030 1.00 0.00 H new ATOM 0 HB THR A 73 1.063 1.899 5.424 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.227 0.619 7.154 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.729 2.957 6.956 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.835 4.167 6.005 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.415 3.890 7.711 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.253 3.644 3.808 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.191 4.569 2.670 1.00 0.00 C ATOM 1160 C LEU A 74 -1.580 4.976 2.146 1.00 0.00 C ATOM 1161 O LEU A 74 -1.741 6.090 1.646 1.00 0.00 O ATOM 1162 CB LEU A 74 0.652 3.922 1.559 1.00 0.00 C ATOM 1163 CG LEU A 74 2.155 3.802 1.892 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.888 3.022 0.801 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.812 5.176 2.013 1.00 0.00 C ATOM 0 H LEU A 74 0.002 2.687 3.564 1.00 0.00 H new ATOM 0 HA LEU A 74 0.275 5.494 3.009 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.257 2.928 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.539 4.507 0.646 1.00 0.00 H new ATOM 0 HG LEU A 74 2.226 3.279 2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.946 2.949 1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.464 2.021 0.722 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.778 3.539 -0.152 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.869 5.054 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.709 5.713 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.327 5.743 2.808 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.601 4.122 2.305 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.992 4.422 1.949 1.00 0.00 C ATOM 1179 C ASN A 75 -4.525 5.681 2.666 1.00 0.00 C ATOM 1180 O ASN A 75 -5.217 6.484 2.039 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.861 3.183 2.227 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.266 3.295 1.660 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -7.124 3.999 2.171 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.556 2.579 0.598 1.00 0.00 N ATOM 0 H ASN A 75 -2.479 3.186 2.692 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.038 4.655 0.885 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.375 2.304 1.803 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -4.923 3.025 3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.495 2.612 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -5.842 1.990 0.169 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.135 5.912 3.933 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.452 7.133 4.703 1.00 0.00 C ATOM 1193 C LYS A 76 -4.134 8.415 3.915 1.00 0.00 C ATOM 1194 O LYS A 76 -4.978 9.306 3.808 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.706 7.103 6.053 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.194 8.203 7.018 1.00 0.00 C ATOM 1197 CD LYS A 76 -3.249 8.427 8.212 1.00 0.00 C ATOM 1198 CE LYS A 76 -3.040 7.203 9.118 1.00 0.00 C ATOM 1199 NZ LYS A 76 -4.261 6.861 9.896 1.00 0.00 N ATOM 0 H LYS A 76 -3.578 5.241 4.463 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.526 7.147 4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.843 6.127 6.519 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.637 7.225 5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.301 9.138 6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.183 7.937 7.391 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -2.279 8.748 7.832 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -3.641 9.245 8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -2.749 6.348 8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -2.217 7.399 9.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -4.072 6.030 10.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.525 7.666 10.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -5.041 6.648 9.242 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.932 8.488 3.338 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.499 9.566 2.450 1.00 0.00 C ATOM 1215 C CYS A 77 -3.234 9.525 1.095 1.00 0.00 C ATOM 1216 O CYS A 77 -3.850 10.515 0.697 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.973 9.474 2.287 1.00 0.00 C ATOM 1218 SG CYS A 77 -0.352 10.884 1.324 1.00 0.00 S ATOM 0 H CYS A 77 -2.214 7.778 3.481 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.756 10.529 2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.497 9.457 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.710 8.541 1.789 1.00 0.00 H new ATOM 0 HG CYS A 77 0.939 10.789 1.199 1.00 0.00 H new ATOM 1224 N ALA A 78 -3.204 8.386 0.393 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.756 8.232 -0.960 1.00 0.00 C ATOM 1226 C ALA A 78 -5.272 8.524 -1.073 1.00 0.00 C ATOM 1227 O ALA A 78 -5.741 8.952 -2.130 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.423 6.818 -1.457 1.00 0.00 C ATOM 0 H ALA A 78 -2.787 7.528 0.756 1.00 0.00 H new ATOM 0 HA ALA A 78 -3.290 8.988 -1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.824 6.681 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.341 6.685 -1.477 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.867 6.083 -0.786 1.00 0.00 H new